MMsINC Database Search


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MMsINC code: MMs02125590

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1cc2c(cc1O)C(CN(CC2)C)C1CCCCC1

InChI:

InChI=1/C17H24ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h9-10,12,15,20H,2-8,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2985 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.54984	SlogP: 4.19737	Reactive groups: 0

Topological Properties
Globularity: 0.137305	Sterimol/B1: 2.08184	Sterimol/B2: 2.82362	Sterimol/B3: 4.19965
Sterimol/B4: 10.115	Sterimol/L: 12.1473

Surface and Volume Properties
Accessible surface: 516.95	Positive charged surface: 366.424	Negative charged surface: 150.526	Volume: 291.25
Hydrophobic surface: 468.508	Hydrophilic surface: 48.442

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

MMs02125591
LOPAC-ZINC02017838