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ENAMINE-ZINC03458037
MMsINC code: MMs01455342
Type:
Neutral
Formula:
C
1
9
H
2
3
Cl
2
N
3
O
3
SMILES:
Clc1cc(Cl)ccc1C(NC(=O)CN1C(=O)C2(NC1=O)CCC(CC2)C)C
InChI:
InChI=1/C19H23Cl2N3O3/c1-11-5-7-19(8-6-11)17(26)24(18(27)23-19)10-16(25)22-12(2)14-4-3-13(20)9-15(14)21/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,22,25)(H,23,27)/t11-,12-,19+/m0/s1
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Drug Similarity
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Potential Energy
Epot(MMFF94)=39.3756 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 412.317 g/mol
logS: -5.75711
SlogP: 3.7668
Reactive groups: 0
Topological Properties
Globularity: 0.0618705
Sterimol/B1: 3.8619
Sterimol/B2: 4.17364
Sterimol/B3: 4.61287
Sterimol/B4: 4.74604
Sterimol/L: 20.2749
Surface and Volume Properties
Accessible surface: 650.731
Positive charged surface: 342.027
Negative charged surface: 308.703
Volume: 366.75
Hydrophobic surface: 494.76
Hydrophilic surface: 155.971
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.