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IFLAB-ZINC04330357

 MMsINC code: MMs02042283
Type: Ionized
Formula: C21H29N4O2+
SMILES:   O=C(Nc1cc(ccc1)C)C(=O)NCC([NH+](C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28N4O2/c1-15-7-6-8-17(13-15)23-21(27)20(26)22-14-19(25(4)5)16-9-11-18(12-10-16)24(2)3/h6-13,19H,14H2,1-5H3,(H,22,26)(H,23,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.80227  SlogP: 1.09702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459907  Sterimol/B1: 2.51147  Sterimol/B2: 3.62689  Sterimol/B3: 4.5223
  Sterimol/B4: 5.64021  Sterimol/L: 22.0662 
 
 Surface and Volume Properties
  Accessible surface: 688.109  Positive charged surface: 513.56  Negative charged surface: 174.55  Volume: 390.5
  Hydrophobic surface: 561.899  Hydrophilic surface: 126.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02042282
IFLAB-ZINC04330357