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CHEMDIV-ZINC04793728

 MMsINC code: MMs00956998
Type: Ionized
Formula: C27H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CCCC)C)c1c2c(n(c1)C)cccc
2
InChI:   InChI=1/C27H34N4O2/c1-5-6-16-29(2)17-15-28-26(32)24-20-12-7-8-13-21(20)27(33)31(4)25(24)22-18-30(3)23-14-10-9-11-19(22)23/h7-14,18,24-25H,5-6,15-17H2,1-4H3,(H,28,32)/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.603 g/mol  logS: -4.52553  SlogP: 2.9745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797995  Sterimol/B1: 5.08218  Sterimol/B2: 5.15182  Sterimol/B3: 6.26735
  Sterimol/B4: 6.49236  Sterimol/L: 20.9086 
 
 Surface and Volume Properties
  Accessible surface: 784.944  Positive charged surface: 564.064  Negative charged surface: 218.094  Volume: 467.875
  Hydrophobic surface: 669.995  Hydrophilic surface: 114.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00956997
CHEMDIV-ZINC04793728