MMsINC Database Search


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MMsINC code: MMs00913906

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)c3cc(C)c(cc3)C)cc2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.924 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.89532	SlogP: 4.24896	Reactive groups: 0

Topological Properties
Globularity: 0.0179353	Sterimol/B1: 3.03763	Sterimol/B2: 3.52912	Sterimol/B3: 4.34482
Sterimol/B4: 4.99336	Sterimol/L: 20.2815

Surface and Volume Properties
Accessible surface: 670.868	Positive charged surface: 449.439	Negative charged surface: 216.318	Volume: 374.125
Hydrophobic surface: 593.19	Hydrophilic surface: 77.678

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.