MMsINC Database Search


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MMsINC code: MMs00998119

Type: Neutral
Formula: C₂₃H₂₅ClN₂O₃

SMILES:

Clc1ccc(OCCNC(=O)Cn2cc(c3c2cccc3)C(=O)C(C)(C)C)cc1

InChI:

InChI=1/C23H25ClN2O3/c1-23(2,3)22(28)19-14-26(20-7-5-4-6-18(19)20)15-21(27)25-12-13-29-17-10-8-16(24)9-11-17/h4-11,14H,12-13,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.702 kcal/mol

Physical Properties
Molecular Weight: 412.917 g/mol	logS: -5.23795	SlogP: 4.9851	Reactive groups: 0

Topological Properties
Globularity: 0.0405609	Sterimol/B1: 3.02573	Sterimol/B2: 3.48312	Sterimol/B3: 3.86678
Sterimol/B4: 8.59361	Sterimol/L: 21.1906

Surface and Volume Properties
Accessible surface: 721.905	Positive charged surface: 406.134	Negative charged surface: 309.513	Volume: 396.5
Hydrophobic surface: 602.386	Hydrophilic surface: 119.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.