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CHEMBLOCK-ZINC04623435

 MMsINC code: MMs00563728
Type: Ionized
Formula: C27H33N4O+
SMILES:   O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C27H32N4O/c1-20-10-11-24-23(18-20)22-8-5-9-25-27(22)31(24)17-16-30(25)26(32)19-28-12-14-29(15-13-28)21-6-3-2-4-7-21/h2-4,6-7,10-11,18,25H,5,8-9,12-17,19H2,1H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.588 g/mol  logS: -4.71611  SlogP: 2.93629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475097  Sterimol/B1: 2.79474  Sterimol/B2: 3.47844  Sterimol/B3: 5.48366
  Sterimol/B4: 6.97569  Sterimol/L: 23.1993 
 
 Surface and Volume Properties
  Accessible surface: 735.631  Positive charged surface: 543.741  Negative charged surface: 186.876  Volume: 443.375
  Hydrophobic surface: 685.641  Hydrophilic surface: 49.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00563727
CHEMBLOCK-ZINC04623435