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CHEMDIV-ZINC06795109

 MMsINC code: MMs01025009
Type: Ionized
Formula: C21H30N5O2+
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCC[NH+](CC)CC)C(=C1)C
InChI:   InChI=1/C21H29N5O2/c1-5-17(21(28)22-12-13-24(6-2)7-3)26-18-11-9-8-10-16(18)20-23-19(27)14-15(4)25(20)26/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,22,28)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -3.81537  SlogP: 0.7337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160734  Sterimol/B1: 2.53706  Sterimol/B2: 5.00939  Sterimol/B3: 6.92602
  Sterimol/B4: 8.23099  Sterimol/L: 17.2466 
 
 Surface and Volume Properties
  Accessible surface: 682.652  Positive charged surface: 452.065  Negative charged surface: 230.587  Volume: 396.5
  Hydrophobic surface: 502.524  Hydrophilic surface: 180.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01025008
CHEMDIV-ZINC06795109