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MMsINC code: MMs02546973

Type: Neutral
Formula: C₁₄H₂₁ClN₂

SMILES:

Clc1ccccc1C(NC)CCN1CCCC1

InChI:

InChI=1/C14H21ClN2/c1-16-14(8-11-17-9-4-5-10-17)12-6-2-3-7-13(12)15/h2-3,6-7,14,16H,4-5,8-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9453 kcal/mol

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

Topological Properties
Globularity: 0.0919318	Sterimol/B1: 2.49879	Sterimol/B2: 3.64948	Sterimol/B3: 4.33271
Sterimol/B4: 7.10135	Sterimol/L: 14.1872

Surface and Volume Properties
Accessible surface: 498.418	Positive charged surface: 354.744	Negative charged surface: 143.674	Volume: 261
Hydrophobic surface: 483.456	Hydrophilic surface: 14.962

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

MMs02546974
OAKWOOD-ZINC02580968