MMsINC Database Search


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MMsINC code: MMs02228975

Type: Neutral
Formula: C₁₅H₂₂ClNO

SMILES:

Clc1ccc(cc1)C(OCC)(C)C1CCNCC1

InChI:

InChI=1/C15H22ClNO/c1-3-18-15(2,13-8-10-17-11-9-13)12-4-6-14(16)7-5-12/h4-7,13,17H,3,8-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8638 kcal/mol

Physical Properties
Molecular Weight: 267.8 g/mol	logS: -3.28544	SlogP: 3.9028	Reactive groups: 0

Topological Properties
Globularity: 0.306665	Sterimol/B1: 1.969	Sterimol/B2: 3.62379	Sterimol/B3: 4.7865
Sterimol/B4: 8.42176	Sterimol/L: 13.1722

Surface and Volume Properties
Accessible surface: 486.221	Positive charged surface: 309.916	Negative charged surface: 176.305	Volume: 268.375
Hydrophobic surface: 413.485	Hydrophilic surface: 72.736

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

MMs02228976
NCID-ZINC01568033