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ANALYTICONDISCOVERY-ZINC05410069
MMsINC code: MMs00036417
Type:
Neutral
Formula:
C
2
3
H
3
1
N
5
O
3
SMILES:
O1C2C(OCC2n2nnc(c2)CC2CCCCC2)C(NC(=O)NCc2ccccc2)C1
InChI:
InChI=1/C23H31N5O3/c29-23(24-12-17-9-5-2-6-10-17)25-19-14-30-22-20(15-31-21(19)22)28-13-18(26-27-28)11-16-7-3-1-4-8-16/h2,5-6,9-10,13,16,19-22H,1,3-4,7-8,11-12,14-15H2,(H2,24,25,29)/t19-,20-,21+,22+/m0/s1
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Potential Energy
Epot(MMFF94)=58.3532 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 425.533 g/mol
logS: -4.58906
SlogP: 2.96947
Reactive groups: 1
Topological Properties
Globularity: 0.0348197
Sterimol/B1: 2.40003
Sterimol/B2: 3.56729
Sterimol/B3: 4.16756
Sterimol/B4: 8.20393
Sterimol/L: 22.7955
Surface and Volume Properties
Accessible surface: 751.469
Positive charged surface: 531.24
Negative charged surface: 220.229
Volume: 414.875
Hydrophobic surface: 609.348
Hydrophilic surface: 142.121
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 4
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
: no related molecules available.