MMsINC Database Search


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MMsINC code: MMs02228976

Type: Ionized
Formula: C₁₅H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(OCC)(C)C1CC[NH2+]CC1

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/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9823 kcal/mol

Physical Properties
Molecular Weight: 268.808 g/mol	logS: -3.26105	SlogP: 2.8766	Reactive groups: 0

Topological Properties
Globularity: 0.22282	Sterimol/B1: 1.969	Sterimol/B2: 2.89769	Sterimol/B3: 4.98442
Sterimol/B4: 8.26275	Sterimol/L: 13.4803

Surface and Volume Properties
Accessible surface: 503.215	Positive charged surface: 342.958	Negative charged surface: 160.258	Volume: 278.5
Hydrophobic surface: 408.468	Hydrophilic surface: 94.747

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

search links for this molecule:

Parent related molecule:

MMs02228975
NCID-ZINC01568033