MMsINC Database Search


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MMsINC code: MMs03153902

Type: Neutral
Formula: C₂₄H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C24H22ClN3O/c1-28-23(20-10-12-21(25)13-11-20)16-27-24(28)26-15-19-8-5-9-22(14-19)29-17-18-6-3-2-4-7-18/h2-14,16H,15,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1011 kcal/mol

Physical Properties
Molecular Weight: 403.913 g/mol	logS: -6.99696	SlogP: 6.8236	Reactive groups: 0

Topological Properties
Globularity: 0.0548585	Sterimol/B1: 2.36509	Sterimol/B2: 4.8009	Sterimol/B3: 5.44312
Sterimol/B4: 5.95793	Sterimol/L: 22.087

Surface and Volume Properties
Accessible surface: 717.013	Positive charged surface: 415.52	Negative charged surface: 301.493	Volume: 393.25
Hydrophobic surface: 667.476	Hydrophilic surface: 49.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.