MMsINC Database Search


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MMsINC code: MMs02240480

Type: Tautomer
Formula: C₁₅H₂₃ClN₂

SMILES:

Clc1ccc(cc1)C(N(CCCC)CCCC)=N

InChI:

InChI=1/C15H23ClN2/c1-3-5-11-18(12-6-4-2)15(17)13-7-9-14(16)10-8-13/h7-10,17H,3-6,11-12H2,1-2H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3372 kcal/mol

Physical Properties
Molecular Weight: 266.816 g/mol	logS: -4.44847	SlogP: 4.56757	Reactive groups: 0

Topological Properties
Globularity: 0.142674	Sterimol/B1: 2.95948	Sterimol/B2: 3.9754	Sterimol/B3: 4.85848
Sterimol/B4: 7.01789	Sterimol/L: 15.1551

Surface and Volume Properties
Accessible surface: 543.362	Positive charged surface: 336.271	Negative charged surface: 207.091	Volume: 284.5
Hydrophobic surface: 451.243	Hydrophilic surface: 92.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs02240479
NCID-ZINC01583656