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NCID-ZINC01582890

 MMsINC code: MMs02239846
Type: Neutral
Formula: C21H25N5O4
SMILES:   Oc1c2c(-c3nn(c4c3c(C2=O)c(NCCNC)cc4)CCNCCO)c(O)cc1
InChI:   InChI=1/C21H25N5O4/c1-22-6-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27/h2-5,22-24,27-29H,6-11H2,1H3

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Potential Energy
Epot(MMFF94)=125.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -2.788  SlogP: 1.1385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301941  Sterimol/B1: 2.51281  Sterimol/B2: 2.76296  Sterimol/B3: 3.61488
  Sterimol/B4: 11.7864  Sterimol/L: 18.6087 
 
 Surface and Volume Properties
  Accessible surface: 717.725  Positive charged surface: 556.992  Negative charged surface: 154.505  Volume: 382.5
  Hydrophobic surface: 487.667  Hydrophilic surface: 230.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02239847
NCID-ZINC01582890