MMsINC Database Search


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MMsINC code: MMs00387981

Type: Neutral
Formula: C₂₅H₂₈ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(=O)Nc1ccc(cc1)C)C1CCCC1)cc(cc2C)C

InChI:

InChI=1/C25H28ClN3O/c1-16-8-10-21(11-9-16)27-25(30)29(22-6-4-5-7-22)15-20-14-19-13-17(2)12-18(3)23(19)28-24(20)26/h8-14,22H,4-7,15H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.931 kcal/mol

Physical Properties
Molecular Weight: 421.972 g/mol	logS: -6.78842	SlogP: 7.05656	Reactive groups: 0

Topological Properties
Globularity: 0.0716819	Sterimol/B1: 3.02448	Sterimol/B2: 4.15799	Sterimol/B3: 4.82912
Sterimol/B4: 8.37615	Sterimol/L: 18.9341

Surface and Volume Properties
Accessible surface: 689.885	Positive charged surface: 410.271	Negative charged surface: 276.305	Volume: 411
Hydrophobic surface: 641.479	Hydrophilic surface: 48.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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.