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PUBCHEM-ZINC03738175

 MMsINC code: MMs03065183
Type: Neutral
Formula: C25H33N3O2
SMILES:   O(CCN(CC)CC)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C25H33N3O2/c1-5-28(6-2)13-14-30-22-10-8-18(16-23(22)29-4)24-25-19(11-12-26-24)20-15-17(3)7-9-21(20)27-25/h7-10,15-16,24,26-27H,5-6,11-14H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.64696  SlogP: 4.53609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118275  Sterimol/B1: 2.33293  Sterimol/B2: 3.52907  Sterimol/B3: 7.27722
  Sterimol/B4: 7.49107  Sterimol/L: 18.8005 
 
 Surface and Volume Properties
  Accessible surface: 749.627  Positive charged surface: 568.559  Negative charged surface: 175.482  Volume: 421.125
  Hydrophobic surface: 661.254  Hydrophilic surface: 88.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03065184
PUBCHEM-ZINC03738175