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MMsINC code: MMs03956783

Type: Neutral
Formula: C₁₇H₁₇Cl₂N

SMILES:

Clc1cc(Cl)ccc1CNC1CCCc2c1cccc2

InChI:

InChI=1/C17H17Cl2N/c18-14-9-8-13(16(19)10-14)11-20-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17,20H,3,5,7,11H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4706 kcal/mol

Physical Properties
Molecular Weight: 306.236 g/mol	logS: -5.26272	SlogP: 5.52247	Reactive groups: 0

Topological Properties
Globularity: 0.0887512	Sterimol/B1: 2.80468	Sterimol/B2: 3.20736	Sterimol/B3: 3.95978
Sterimol/B4: 7.22596	Sterimol/L: 15.3924

Surface and Volume Properties
Accessible surface: 523.52	Positive charged surface: 263.445	Negative charged surface: 260.075	Volume: 289.375
Hydrophobic surface: 512.3	Hydrophilic surface: 11.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03956784
VITASM-ZINC04688995