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PUBCHEM-ZINC01908051

 MMsINC code: MMs02829399
Type: Ionized
Formula: C25H27N4O4+
SMILES:   O(C(=O)C(Cc1cc(ccc1)C(=[NH2+])N)C(NC(=O)c1ccc(cc1)-c1cc[n+](
[O-])cc1)C)C
InChI:   InChI=1/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/p+1/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.515 g/mol  logS: -5.78226  SlogP: 0.60157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611717  Sterimol/B1: 2.53272  Sterimol/B2: 2.96654  Sterimol/B3: 5.77796
  Sterimol/B4: 7.47201  Sterimol/L: 22.0854 
 
 Surface and Volume Properties
  Accessible surface: 744.176  Positive charged surface: 444.691  Negative charged surface: 294.542  Volume: 436.375
  Hydrophobic surface: 518.485  Hydrophilic surface: 225.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02829398
PUBCHEM-ZINC01908051