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PUBCHEM-ZINC05979272

 MMsINC code: MMs03474668
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C1N(C(C(=O)NCCN(CC)CC)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N4O2/c1-4-28(5-2)15-14-26-24(30)17(3)29-23(19-11-6-7-12-20(19)25(29)31)21-16-27-22-13-9-8-10-18(21)22/h6-13,16-17,23,27H,4-5,14-15H2,1-3H3,(H,26,30)/t17-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.65731  SlogP: 3.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922171  Sterimol/B1: 4.51426  Sterimol/B2: 4.55095  Sterimol/B3: 4.56739
  Sterimol/B4: 8.51375  Sterimol/L: 17.4329 
 
 Surface and Volume Properties
  Accessible surface: 727.689  Positive charged surface: 470.989  Negative charged surface: 254.161  Volume: 422.375
  Hydrophobic surface: 581.184  Hydrophilic surface: 146.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03474669
PUBCHEM-ZINC05979272