MMsINC Database Search


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MMsINC code: MMs02327296

Type: Tautomer
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1ccc(cc1)C(CCN1CCCC1)c1ncccc1

InChI:

InChI=1/C18H21ClN2/c19-16-8-6-15(7-9-16)17(18-5-1-2-11-20-18)10-14-21-12-3-4-13-21/h1-2,5-9,11,17H,3-4,10,12-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8138 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -3.34348	SlogP: 4.3528	Reactive groups: 0

Topological Properties
Globularity: 0.172391	Sterimol/B1: 2.79301	Sterimol/B2: 3.49635	Sterimol/B3: 5.02341
Sterimol/B4: 7.73289	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 555.225	Positive charged surface: 355.289	Negative charged surface: 199.937	Volume: 304.25
Hydrophobic surface: 541.955	Hydrophilic surface: 13.27

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02327295
NCID-ZINC01696549