MMsINC Database Search


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MMsINC code: MMs02546969

Type: Neutral
Formula: C₁₄H₂₁ClN₂

SMILES:

Clc1ccc(cc1)C(NC)CCN1CCCC1

InChI:

InChI=1/C14H21ClN2/c1-16-14(8-11-17-9-2-3-10-17)12-4-6-13(15)7-5-12/h4-7,14,16H,2-3,8-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0752 kcal/mol

Physical Properties
Molecular Weight: 252.789 g/mol	logS: -2.51171	SlogP: 3.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0994221	Sterimol/B1: 2.44376	Sterimol/B2: 3.24164	Sterimol/B3: 4.24039
Sterimol/B4: 7.61051	Sterimol/L: 15.3345

Surface and Volume Properties
Accessible surface: 511.991	Positive charged surface: 359.85	Negative charged surface: 152.141	Volume: 262.75
Hydrophobic surface: 496.78	Hydrophilic surface: 15.211

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

MMs02546970
OAKWOOD-ZINC02580966