MMsINC Database Search


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MMsINC code: MMs00560180

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C(NC(=C(C)C)C(=O)NCCc1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9891 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.73192	SlogP: 3.85889	Reactive groups: 0

Topological Properties
Globularity: 0.0226621	Sterimol/B1: 2.54425	Sterimol/B2: 2.78224	Sterimol/B3: 4.01892
Sterimol/B4: 9.35476	Sterimol/L: 18.9596

Surface and Volume Properties
Accessible surface: 679.065	Positive charged surface: 403.46	Negative charged surface: 271.699	Volume: 379
Hydrophobic surface: 590.755	Hydrophilic surface: 88.31

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.