MMsINC Database Search


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MMsINC code: MMs00228175

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CC)c(cc1)C

InChI:

InChI=1/C14H19ClN2O/c1-3-14(18)17-8-6-16(7-9-17)13-10-12(15)5-4-11(13)2/h4-5,10H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.856 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -2.6316	SlogP: 2.70702	Reactive groups: 0

Topological Properties
Globularity: 0.102613	Sterimol/B1: 3.19035	Sterimol/B2: 4.18671	Sterimol/B3: 4.73464
Sterimol/B4: 5.24946	Sterimol/L: 14.6702

Surface and Volume Properties
Accessible surface: 492.717	Positive charged surface: 313.528	Negative charged surface: 179.189	Volume: 263.5
Hydrophobic surface: 430.881	Hydrophilic surface: 61.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.