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NCID-ZINC05385469

 MMsINC code: MMs02457382
Type: Ionized
Formula: C26H42N6O4+4
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC[NH2+]CC[NH2+]CCO)ccc2NCC[NH2+]C
C[NH2+]CCO
InChI:   InChI=1/C26H38N6O4/c33-17-15-29-9-7-27-11-13-31-21-5-6-22(32-14-12-28-8-10-30-16-18-34)24-23(21)25(35)19-3-1-2-4-20(19)26(24)36/h1-6,27-34H,7-18H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.66 g/mol  logS: -2.04304  SlogP: -4.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738253  Sterimol/B1: 2.42761  Sterimol/B2: 2.87996  Sterimol/B3: 2.90563
  Sterimol/B4: 11.6687  Sterimol/L: 28.8144 
 
 Surface and Volume Properties
  Accessible surface: 931.72  Positive charged surface: 771.654  Negative charged surface: 160.066  Volume: 506.5
  Hydrophobic surface: 638.757  Hydrophilic surface: 292.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02457381
NCID-ZINC05385469