MMsINC Database Search


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MMsINC code: MMs00594178

Type: Neutral
Formula: C₁₇H₂₁ClN₂O

SMILES:

Clc1cc2c3c([nH]c2cc1)C(CCC3)C(=O)N(CC)CC

InChI:

InChI=1/C17H21ClN2O/c1-3-20(4-2)17(21)13-7-5-6-12-14-10-11(18)8-9-15(14)19-16(12)13/h8-10,13,19H,3-7H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6422 kcal/mol

Physical Properties
Molecular Weight: 304.821 g/mol	logS: -4.09344	SlogP: 4.10957	Reactive groups: 0

Topological Properties
Globularity: 0.0498965	Sterimol/B1: 2.20014	Sterimol/B2: 2.95814	Sterimol/B3: 3.28581
Sterimol/B4: 8.05491	Sterimol/L: 15.4713

Surface and Volume Properties
Accessible surface: 542.747	Positive charged surface: 329.521	Negative charged surface: 207.499	Volume: 296.75
Hydrophobic surface: 464.852	Hydrophilic surface: 77.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.