MMsINC Database Search


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MMsINC code: MMs03263473

Type: Neutral
Formula: C₂₅H₂₆ClN₃O

SMILES:

Clc1ccc(cc1)CC\N=C(/Nc1ccc(cc1)C)\Nc1ccc(OCC=C)cc1

InChI:

InChI=1/C25H26ClN3O/c1-3-18-30-24-14-12-23(13-15-24)29-25(28-22-10-4-19(2)5-11-22)27-17-16-20-6-8-21(26)9-7-20/h3-15H,1,16-18H2,2H3,(H2,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.461 kcal/mol

Physical Properties
Molecular Weight: 419.956 g/mol	logS: -6.93101	SlogP: 6.33589	Reactive groups: 0

Topological Properties
Globularity: 0.0459353	Sterimol/B1: 2.02296	Sterimol/B2: 2.80834	Sterimol/B3: 4.31451
Sterimol/B4: 14.2531	Sterimol/L: 20.0303

Surface and Volume Properties
Accessible surface: 767.452	Positive charged surface: 421.507	Negative charged surface: 345.945	Volume: 417.5
Hydrophobic surface: 679.481	Hydrophilic surface: 87.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.