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NIH-ZINC04057933

 MMsINC code: MMs02529966
Type: Ionized
Formula: C27H34N5O4+
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1C([NH+]1CCN(CC1)c1ccccc1)c1ccc(cc1
)C(OC)=O
InChI:   InChI=1/C27H33N5O4/c1-18(2)17-32-24(28)22(25(33)29-27(32)35)23(19-9-11-20(12-10-19)26(34)36-3)31-15-13-30(14-16-31)21-7-5-4-6-8-21/h4-12,18,23H,13-17,28H2,1-3H3,(H,29,33,35)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -4.98724  SlogP: 1.393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981835  Sterimol/B1: 3.73815  Sterimol/B2: 4.13994  Sterimol/B3: 4.61738
  Sterimol/B4: 10.8815  Sterimol/L: 19.298 
 
 Surface and Volume Properties
  Accessible surface: 794.438  Positive charged surface: 561.908  Negative charged surface: 232.53  Volume: 482.625
  Hydrophobic surface: 589.947  Hydrophilic surface: 204.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02529965
NIH-ZINC04057933