MMsINC Database Search


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MMsINC code: MMs02569087

Type: Neutral
Formula: C₂₅H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/c2ccc(N(CC)CC)cc2)/C=1

InChI:

InChI=1/C25H23ClN2O/c1-3-28(4-2)21-15-13-20(14-16-21)27-23-17-25(18-9-11-19(26)12-10-18)29-24-8-6-5-7-22(23)24/h5-17H,3-4H2,1-2H3/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.909 kcal/mol

Physical Properties
Molecular Weight: 402.925 g/mol	logS: -7.78324	SlogP: 6.7405	Reactive groups: 0

Topological Properties
Globularity: 0.0791347	Sterimol/B1: 2.09369	Sterimol/B2: 6.53112	Sterimol/B3: 6.5426
Sterimol/B4: 8.40406	Sterimol/L: 16.2335

Surface and Volume Properties
Accessible surface: 686.735	Positive charged surface: 383.178	Negative charged surface: 303.556	Volume: 396
Hydrophobic surface: 617.585	Hydrophilic surface: 69.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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.