MMsINC Database Search


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MMsINC code: MMs00095760

Type: Neutral
Formula: C₁₈H₂₅ClN₂O

SMILES:

Clc1ccccc1CN1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H25ClN2O/c19-17-8-4-1-5-15(17)13-21-11-9-14(10-12-21)18(22)20-16-6-2-3-7-16/h1,4-5,8,14,16H,2-3,6-7,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8448 kcal/mol

Physical Properties
Molecular Weight: 320.864 g/mol	logS: -3.42797	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.0696363	Sterimol/B1: 2.36957	Sterimol/B2: 2.92886	Sterimol/B3: 4.92504
Sterimol/B4: 6.63473	Sterimol/L: 16.4997

Surface and Volume Properties
Accessible surface: 583.147	Positive charged surface: 396.991	Negative charged surface: 186.156	Volume: 322.125
Hydrophobic surface: 546.99	Hydrophilic surface: 36.157

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

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

MMs00095761
ASINEX-ZINC00236067