MMsINC Database Search


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MMsINC code: MMs00739870

Type: Neutral
Formula: C₁₈H₁₅Cl₃N₂

SMILES:

Clc1cc(Cl)ccc1CCNc1nc2c(ccc(Cl)c2)c(c1)C

InChI:

InChI=1/C18H15Cl3N2/c1-11-8-18(23-17-10-14(20)4-5-15(11)17)22-7-6-12-2-3-13(19)9-16(12)21/h2-5,8-10H,6-7H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4498 kcal/mol

Physical Properties
Molecular Weight: 365.691 g/mol	logS: -6.5873	SlogP: 6.15799	Reactive groups: 0

Topological Properties
Globularity: 0.0462741	Sterimol/B1: 1.969	Sterimol/B2: 3.472	Sterimol/B3: 4.85442
Sterimol/B4: 7.06462	Sterimol/L: 18.9036

Surface and Volume Properties
Accessible surface: 592.118	Positive charged surface: 246.321	Negative charged surface: 340.487	Volume: 322.375
Hydrophobic surface: 541.152	Hydrophilic surface: 50.966

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.