MMsINC Database Search


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MMsINC code: MMs00851998

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)(C(=O)NC(CC)C)C

InChI:

InChI=1/C17H23ClN2O2/c1-4-12(2)19-16(22)17(3)10-9-15(21)20(17)11-13-7-5-6-8-14(13)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,22)/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9574 kcal/mol

Physical Properties
Molecular Weight: 322.836 g/mol	logS: -3.74781	SlogP: 3.4022	Reactive groups: 0

Topological Properties
Globularity: 0.227591	Sterimol/B1: 2.56893	Sterimol/B2: 3.46444	Sterimol/B3: 5.62315
Sterimol/B4: 7.13222	Sterimol/L: 14.4566

Surface and Volume Properties
Accessible surface: 534.29	Positive charged surface: 320.29	Negative charged surface: 214	Volume: 312.125
Hydrophobic surface: 439.355	Hydrophilic surface: 94.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.