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IBS-ZINC05322560

 MMsINC code: MMs01938711
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2ncc(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C22H29N5O/c1-2-7-19-16-21(23-10-6-11-26-12-14-28-15-13-26)27-22(25-19)20(17-24-27)18-8-4-3-5-9-18/h3-5,8-9,16-17,23H,2,6-7,10-15H2,1H3

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Potential Energy
Epot(MMFF94)=119.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.56681  SlogP: 3.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024618  Sterimol/B1: 2.04488  Sterimol/B2: 2.80357  Sterimol/B3: 3.61092
  Sterimol/B4: 10.0497  Sterimol/L: 20.8381 
 
 Surface and Volume Properties
  Accessible surface: 706.566  Positive charged surface: 541.659  Negative charged surface: 164.906  Volume: 390.375
  Hydrophobic surface: 626.511  Hydrophilic surface: 80.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01938712
IBS-ZINC05322560