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IBS-ZINC02231863

 MMsINC code: MMs01810615
Type: Neutral
Formula: C27H31N5O
SMILES:   O1CCN(CC1)CCNC=1n2nc(C)c(c2N=C(C)C=1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H31N5O/c1-20-24(19-22-9-5-3-6-10-22)26(28-13-14-31-15-17-33-18-16-31)32-27(29-20)25(21(2)30-32)23-11-7-4-8-12-23/h3-12,28H,13-19H2,1-2H3

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Potential Energy
Epot(MMFF94)=172.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.579 g/mol  logS: -5.8004  SlogP: 4.29759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112532  Sterimol/B1: 2.35897  Sterimol/B2: 4.79505  Sterimol/B3: 5.7632
  Sterimol/B4: 8.97686  Sterimol/L: 17.9917 
 
 Surface and Volume Properties
  Accessible surface: 758.59  Positive charged surface: 526.383  Negative charged surface: 232.207  Volume: 449.5
  Hydrophobic surface: 727.709  Hydrophilic surface: 30.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01810616
IBS-ZINC02231863