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CHEMDIV-ZINC06866277

 MMsINC code: MMs01048430
Type: Neutral
Formula: C23H29N5O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)NCCCN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H29N5O2/c1-18-8-9-22-20(16-18)21(26-30-22)17-25-23(29)24-10-5-11-27-12-14-28(15-13-27)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H2,24,25,29)

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Potential Energy
Epot(MMFF94)=111.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -4.46235  SlogP: 3.41412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546129  Sterimol/B1: 2.23586  Sterimol/B2: 2.31282  Sterimol/B3: 6.76218
  Sterimol/B4: 6.81215  Sterimol/L: 22.5766 
 
 Surface and Volume Properties
  Accessible surface: 749.007  Positive charged surface: 506.389  Negative charged surface: 238.121  Volume: 406
  Hydrophobic surface: 631.829  Hydrophilic surface: 117.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01048431
CHEMDIV-ZINC06866277