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NANOSIN-ZINC03147065

 MMsINC code: MMs02202824
Type: Neutral
Formula: C27H29N3O
SMILES:   O1c2cc(N3CCCCC3)c3c(c2N=CC12N(c1c(cccc1)C2(C)C)C)cccc3
InChI:   InChI=1/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,9-10,15-16H2,1-3H3/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=255.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -6.6655  SlogP: 6.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113368  Sterimol/B1: 2.63077  Sterimol/B2: 4.81896  Sterimol/B3: 5.13942
  Sterimol/B4: 7.30759  Sterimol/L: 15.0512 
 
 Surface and Volume Properties
  Accessible surface: 645.595  Positive charged surface: 444.255  Negative charged surface: 195.665  Volume: 414.375
  Hydrophobic surface: 586.361  Hydrophilic surface: 59.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.