MMsINC Database Search


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MMsINC code: MMs02692089

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1cc(NCc2ccc(cc2)CC)ccc1OC

InChI:

InChI=1/C16H18ClNO/c1-3-12-4-6-13(7-5-12)11-18-14-8-9-16(19-2)15(17)10-14/h4-10,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6636 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -4.72305	SlogP: 4.78947	Reactive groups: 0

Topological Properties
Globularity: 0.0397273	Sterimol/B1: 3.61637	Sterimol/B2: 3.61927	Sterimol/B3: 3.89989
Sterimol/B4: 4.81511	Sterimol/L: 18.6722

Surface and Volume Properties
Accessible surface: 548.452	Positive charged surface: 340.009	Negative charged surface: 208.443	Volume: 277.125
Hydrophobic surface: 501.073	Hydrophilic surface: 47.379

Pharmacophoric Properties
Hydrogen bond donors: 1	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.