MMsINC Database Search


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MMsINC code: MMs03452403

Type: Neutral
Formula: C₁₇H₁₇ClN₂

SMILES:

Clc1cc2C3N(CCc4c3cccc4)CCNc2cc1

InChI:

InChI=1/C17H17ClN2/c18-13-5-6-16-15(11-13)17-14-4-2-1-3-12(14)7-9-20(17)10-8-19-16/h1-6,11,17,19H,7-10H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.575 kcal/mol

Physical Properties
Molecular Weight: 284.79 g/mol	logS: -3.88769	SlogP: 3.80847	Reactive groups: 0

Topological Properties
Globularity: 0.116575	Sterimol/B1: 2.61413	Sterimol/B2: 4.01704	Sterimol/B3: 4.66094
Sterimol/B4: 6.45977	Sterimol/L: 12.1488

Surface and Volume Properties
Accessible surface: 482.209	Positive charged surface: 295.542	Negative charged surface: 186.667	Volume: 269.5
Hydrophobic surface: 448.075	Hydrophilic surface: 34.134

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03452404
PUBCHEM-ZINC05934781