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IBS-ZINC03985182

MMsINC code: MMs01873374

Type: Ionized
Formula: C23H29N4O4+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C2CCCCCC2)C(=O)N
C1=O
InChI:   InChI=1/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,18,20,24-25H,2-7,10-11H2,1H3,(H,26,28,30)/p+1/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.95641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.35216  SlogP: 1.84997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140208  Sterimol/B1: 2.57413  Sterimol/B2: 4.0296  Sterimol/B3: 4.60122
  Sterimol/B4: 9.26389  Sterimol/L: 16.7429 
 
 Surface and Volume Properties
  Accessible surface: 677.876  Positive charged surface: 510.215  Negative charged surface: 162.93  Volume: 403.125
  Hydrophobic surface: 512.545  Hydrophilic surface: 165.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs01873373
IBS-ZINC03985182