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IBS-ZINC02103739

 MMsINC code: MMs01785671
Type: Ionized
Formula: C21H28N3O3+
SMILES:   O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C21H27N3O3/c1-14-7-9-23(10-8-14)13-20(25)24-12-18-16(11-19(24)21(26)27-2)15-5-3-4-6-17(15)22-18/h3-6,14,19,22H,7-13H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -3.60275  SlogP: 1.17537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547088  Sterimol/B1: 3.31167  Sterimol/B2: 3.8793  Sterimol/B3: 4.67534
  Sterimol/B4: 6.29999  Sterimol/L: 19.1116 
 
 Surface and Volume Properties
  Accessible surface: 658.747  Positive charged surface: 493.138  Negative charged surface: 159.862  Volume: 371
  Hydrophobic surface: 539.722  Hydrophilic surface: 119.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01785670
IBS-ZINC02103739