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CHEMDIV-ZINC06877967

 MMsINC code: MMs01053499
Type: Neutral
Formula: C26H30N2O
SMILES:   O=C(NCC(C)c1ccccc1)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C26H30N2O/c1-18-9-14-25-23(15-18)16-20(3)28(25)24-12-10-22(11-13-24)26(29)27-17-19(2)21-7-5-4-6-8-21/h4-8,10-13,16,18-19H,9,14-15,17H2,1-3H3,(H,27,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.539 g/mol  logS: -5.64066  SlogP: 5.44396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380775  Sterimol/B1: 2.03946  Sterimol/B2: 3.18343  Sterimol/B3: 4.48517
  Sterimol/B4: 8.9424  Sterimol/L: 21.5297 
 
 Surface and Volume Properties
  Accessible surface: 719.89  Positive charged surface: 472.468  Negative charged surface: 247.422  Volume: 407.25
  Hydrophobic surface: 632.349  Hydrophilic surface: 87.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.