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PUBCHEM-ZINC05315058

 MMsINC code: MMs03237874
Type: Neutral
Formula: C27H37N3
SMILES:   N1(CCCC1)C1CCN(CC1)CCCN1c2c(cccc2)C(c2c1cccc2)(C)C
InChI:   InChI=1/C27H37N3/c1-27(2)23-10-3-5-12-25(23)30(26-13-6-4-11-24(26)27)19-9-16-28-20-14-22(15-21-28)29-17-7-8-18-29/h3-6,10-13,22H,7-9,14-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.614 g/mol  logS: -5.42633  SlogP: 5.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635744  Sterimol/B1: 2.51488  Sterimol/B2: 5.57765  Sterimol/B3: 5.60783
  Sterimol/B4: 6.58931  Sterimol/L: 19.3165 
 
 Surface and Volume Properties
  Accessible surface: 713.6  Positive charged surface: 524.535  Negative charged surface: 189.064  Volume: 434.375
  Hydrophobic surface: 668.77  Hydrophilic surface: 44.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03237875
PUBCHEM-ZINC05315058