MMsINC Database Search


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MMsINC code: MMs02741882

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

InChI=1/C23H25N3O2/c1-15-12-16(2)22-20(13-15)21(14-17(3)24-22)25-19-6-4-18(5-7-19)23(27)26-8-10-28-11-9-26/h4-7,12-14H,8-11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.204 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.87314	SlogP: 4.37606	Reactive groups: 0

Topological Properties
Globularity: 0.0480042	Sterimol/B1: 2.1991	Sterimol/B2: 4.28745	Sterimol/B3: 4.39061
Sterimol/B4: 8.87763	Sterimol/L: 18.8527

Surface and Volume Properties
Accessible surface: 658.196	Positive charged surface: 454.108	Negative charged surface: 199.313	Volume: 371.375
Hydrophobic surface: 593.087	Hydrophilic surface: 65.109

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.