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ENAMINE-ZINC04829839

 MMsINC code: MMs01554815
Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)N1CCc2c1cccc2)C)C
InChI:   InChI=1/C18H19N5O3/c1-11(16(24)22-9-8-12-6-4-5-7-13(12)22)23-10-19-15-14(23)17(25)21(3)18(26)20(15)2/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.08985  SlogP: 1.77067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113303  Sterimol/B1: 2.04606  Sterimol/B2: 4.04808  Sterimol/B3: 4.99426
  Sterimol/B4: 6.33059  Sterimol/L: 16.3307 
 
 Surface and Volume Properties
  Accessible surface: 579.717  Positive charged surface: 412.95  Negative charged surface: 166.767  Volume: 327.125
  Hydrophobic surface: 456.295  Hydrophilic surface: 123.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs01554816
ENAMINE-ZINC04829839