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CHEMDIV-ZINC04930579

 MMsINC code: MMs00969922
Type: Ionized
Formula: C23H32N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)C[NH+]1CCCCC1CC)C
InChI:   InChI=1/C23H31N5O2/c1-4-18-12-8-9-14-27(18)16-19-24-21-20(22(29)26(3)23(30)25(21)2)28(19)15-13-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-16H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.19886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -3.47971  SlogP: 2.64777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117386  Sterimol/B1: 2.21278  Sterimol/B2: 5.27989  Sterimol/B3: 5.76105
  Sterimol/B4: 8.76635  Sterimol/L: 15.5758 
 
 Surface and Volume Properties
  Accessible surface: 688.405  Positive charged surface: 512.218  Negative charged surface: 176.187  Volume: 416
  Hydrophobic surface: 584.61  Hydrophilic surface: 103.795
 
 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:


MMs00969921
CHEMDIV-ZINC04930579