MMsINC Database Search


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MMsINC code: MMs01070239

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C24H23ClN4O/c1-15-4-10-20(11-5-15)29-23-22(17(3)28-29)21(14-16(2)27-23)24(30)26-13-12-18-6-8-19(25)9-7-18/h4-11,14H,12-13H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.383 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -7.17488	SlogP: 4.97163	Reactive groups: 0

Topological Properties
Globularity: 0.0239546	Sterimol/B1: 3.04614	Sterimol/B2: 3.87077	Sterimol/B3: 4.73907
Sterimol/B4: 6.32075	Sterimol/L: 23.2167

Surface and Volume Properties
Accessible surface: 731.223	Positive charged surface: 410.116	Negative charged surface: 315.408	Volume: 403
Hydrophobic surface: 687.824	Hydrophilic surface: 43.399

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.