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CHEMBLOCK-ZINC04772625

 MMsINC code: MMs00578747
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C1N(C(=O)CC1NCC1CCN(CC1)c1nc(cc(n1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N5O2/c1-15-4-6-19(7-5-15)28-21(29)13-20(22(28)30)24-14-18-8-10-27(11-9-18)23-25-16(2)12-17(3)26-23/h4-7,12,18,20,24H,8-11,13-14H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -4.62175  SlogP: 2.53996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459411  Sterimol/B1: 2.94969  Sterimol/B2: 3.27814  Sterimol/B3: 4.91791
  Sterimol/B4: 7.44205  Sterimol/L: 21.9297 
 
 Surface and Volume Properties
  Accessible surface: 737.078  Positive charged surface: 505.301  Negative charged surface: 231.778  Volume: 405.875
  Hydrophobic surface: 632.329  Hydrophilic surface: 104.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.