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NCID-ZINC05758957

 MMsINC code: MMs02495119
Type: Ionized
Formula: C29H26N5O4+
SMILES:   O=C1N(CC[NH+](CCN2C(=O)c3cc(N)cc4c3c(ccc4)C2=O)C)C(=O)c2c3c1
cc(N)cc3ccc2
InChI:   InChI=1/C29H25N5O4/c1-32(8-10-33-26(35)20-6-2-4-16-12-18(30)14-22(24(16)20)28(33)37)9-11-34-27(36)21-7-3-5-17-13-19(31)15-23(25(17)21)29(34)38/h2-7,12-15H,8-11,30-31H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.558 g/mol  logS: -7.34994  SlogP: 1.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695803  Sterimol/B1: 2.11579  Sterimol/B2: 2.13138  Sterimol/B3: 6.46336
  Sterimol/B4: 8.87093  Sterimol/L: 20.9446 
 
 Surface and Volume Properties
  Accessible surface: 783.722  Positive charged surface: 494.339  Negative charged surface: 268.16  Volume: 470.75
  Hydrophobic surface: 505.491  Hydrophilic surface: 278.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02495118
NCID-ZINC05758957