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NCID-ZINC05758957

 MMsINC code: MMs02495118
Type: Neutral
Formula: C29H25N5O4
SMILES:   O=C1N(CCN(CCN2C(=O)c3cc(N)cc4c3c(ccc4)C2=O)C)C(=O)c2c3c1cc(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

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Potential Energy
Epot(MMFF94)=115.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.55 g/mol  logS: -7.37433  SlogP: 2.9814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679219  Sterimol/B1: 2.18795  Sterimol/B2: 2.56441  Sterimol/B3: 6.28577
  Sterimol/B4: 8.30577  Sterimol/L: 20.4811 
 
 Surface and Volume Properties
  Accessible surface: 771.885  Positive charged surface: 487.206  Negative charged surface: 264.952  Volume: 463
  Hydrophobic surface: 531.977  Hydrophilic surface: 239.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02495119
NCID-ZINC05758957