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CHEMDIV-ZINC06737857

 MMsINC code: MMs01006116
Type: Ionized
Formula: C24H29N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC[NH+]1CCC(CC1)C)cc2N(C)C
InChI:   InChI=1/C24H28N4O2/c1-15-8-11-28(12-9-15)13-10-25-18-14-19(27(2)3)22-21-20(18)23(29)16-6-4-5-7-17(16)24(21)30-26-22/h4-7,14-15,25H,8-13H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=123.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.56714  SlogP: 2.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228259  Sterimol/B1: 3.21004  Sterimol/B2: 3.42405  Sterimol/B3: 6.65092
  Sterimol/B4: 7.35157  Sterimol/L: 19.5396 
 
 Surface and Volume Properties
  Accessible surface: 691.622  Positive charged surface: 529.924  Negative charged surface: 157.429  Volume: 405.125
  Hydrophobic surface: 591.215  Hydrophilic surface: 100.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01006115
CHEMDIV-ZINC06737857