MMsINC Database Search


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MMsINC code: MMs01147770

Type: Neutral
Formula: C₂₃H₂₄ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCCCC1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H24ClN3O/c1-16-10-11-18(14-17(16)2)20-15-22(23(28)26-12-6-3-7-13-26)27(25-20)21-9-5-4-8-19(21)24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.336 kcal/mol

Physical Properties
Molecular Weight: 393.918 g/mol	logS: -6.56331	SlogP: 5.43564	Reactive groups: 0

Topological Properties
Globularity: 0.0647538	Sterimol/B1: 3.50608	Sterimol/B2: 4.19504	Sterimol/B3: 4.53984
Sterimol/B4: 8.84699	Sterimol/L: 16.1362

Surface and Volume Properties
Accessible surface: 663.18	Positive charged surface: 397.997	Negative charged surface: 265.183	Volume: 382.5
Hydrophobic surface: 633.249	Hydrophilic surface: 29.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.