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ENAMINE-ZINC04469017
MMsINC code: MMs01539522
Type:
Neutral
Formula:
C
2
0
H
2
5
N
3
O
4
SMILES:
O1C(CN(CC1C)C(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1)C
InChI:
InChI=1/C20H25N3O4/c1-13-10-22(11-14(2)27-13)17(24)12-23-18(25)20(21-19(23)26)9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,21,26)/t13-,14+,20-/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=67.2838 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 371.437 g/mol
logS: -3.71573
SlogP: 1.71727
Reactive groups: 0
Topological Properties
Globularity: 0.0961846
Sterimol/B1: 2.78241
Sterimol/B2: 3.37622
Sterimol/B3: 5.44514
Sterimol/B4: 7.2299
Sterimol/L: 15.2152
Surface and Volume Properties
Accessible surface: 624.017
Positive charged surface: 424.159
Negative charged surface: 199.858
Volume: 350.75
Hydrophobic surface: 464.869
Hydrophilic surface: 159.148
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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.