MMsINC Database Search


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MMsINC code: MMs00113186

Type: Neutral
Formula: C₁₇H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)CN1CCC(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C17H25ClN2O/c1-3-13(2)19-17(21)15-8-10-20(11-9-15)12-14-4-6-16(18)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3746 kcal/mol

Physical Properties
Molecular Weight: 308.853 g/mol	logS: -3.32824	SlogP: 3.7331	Reactive groups: 0

Topological Properties
Globularity: 0.0957542	Sterimol/B1: 2.24981	Sterimol/B2: 4.52598	Sterimol/B3: 5.34384
Sterimol/B4: 5.6016	Sterimol/L: 16.548

Surface and Volume Properties
Accessible surface: 584.875	Positive charged surface: 379.647	Negative charged surface: 205.228	Volume: 315.5
Hydrophobic surface: 508.059	Hydrophilic surface: 76.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00113187
ASINEX-ZINC00299569