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CHEMDIV-ZINC06920030

 MMsINC code: MMs01063082
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H29N5O2/c1-26-17-22(29)25-20-15-19(7-8-21(20)26)23(30)24-9-10-27-11-13-28(14-12-27)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3,(H,24,30)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -3.52187  SlogP: 1.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405094  Sterimol/B1: 2.30518  Sterimol/B2: 4.55764  Sterimol/B3: 5.45911
  Sterimol/B4: 5.46519  Sterimol/L: 21.5241 
 
 Surface and Volume Properties
  Accessible surface: 720.115  Positive charged surface: 522.643  Negative charged surface: 197.472  Volume: 405
  Hydrophobic surface: 584.693  Hydrophilic surface: 135.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01063083
CHEMDIV-ZINC06920030