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ENAMINE-ZINC05437683
MMsINC code: MMs01612455
Type:
Neutral
Formula:
C
2
2
H
2
6
N
2
O
3
SMILES:
O(CC(=O)NC1CCCCC1)c1ccccc1C(=O)NCc1ccccc1
InChI:
InChI=1/C22H26N2O3/c25-21(24-18-11-5-2-6-12-18)16-27-20-14-8-7-13-19(20)22(26)23-15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,23,26)(H,24,25)
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Drug Similarity
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Potential Energy
Epot(MMFF94)=77.5562 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 366.461 g/mol
logS: -4.993
SlogP: 3.7107
Reactive groups: 0
Topological Properties
Globularity: 0.0357229
Sterimol/B1: 2.47612
Sterimol/B2: 3.60761
Sterimol/B3: 3.65578
Sterimol/B4: 8.88655
Sterimol/L: 20.3965
Surface and Volume Properties
Accessible surface: 687.198
Positive charged surface: 457.775
Negative charged surface: 229.423
Volume: 368.625
Hydrophobic surface: 606.345
Hydrophilic surface: 80.853
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
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
: no related molecules available.