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COMGENEX-ZINC06688870

 MMsINC code: MMs01183915
Type: Ionized
Formula: C24H35N4O3+
SMILES:   O(C(C)(C)C)C(=O)N(C(=O)C1CCc2c(C1)cccc2)CCC[NH2+]Cc1nccn1C
InChI:   InChI=1/C24H34N4O3/c1-24(2,3)31-23(30)28(14-7-12-25-17-21-26-13-15-27(21)4)22(29)20-11-10-18-8-5-6-9-19(18)16-20/h5-6,8-9,13,15,20,25H,7,10-12,14,16-17H2,1-4H3/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -3.43009  SlogP: 3.06794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113472  Sterimol/B1: 2.74809  Sterimol/B2: 2.9216  Sterimol/B3: 6.09683
  Sterimol/B4: 13.2517  Sterimol/L: 17.6701 
 
 Surface and Volume Properties
  Accessible surface: 791.863  Positive charged surface: 590.216  Negative charged surface: 201.647  Volume: 444.25
  Hydrophobic surface: 646.402  Hydrophilic surface: 145.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01183913
COMGENEX-ZINC06688870