MMsINC Database Search


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MMsINC code: MMs02142964

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(-c2ccccc2)c(NC(=O)N(Cc2ccccc2)C(C)C)c1C

InChI:

InChI=1/C21H23N3O2/c1-15(2)24(14-17-10-6-4-7-11-17)21(25)22-19-16(3)26-23-20(19)18-12-8-5-9-13-18/h4-13,15H,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.032 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.09944	SlogP: 5.35892	Reactive groups: 0

Topological Properties
Globularity: 0.299818	Sterimol/B1: 2.43824	Sterimol/B2: 4.23011	Sterimol/B3: 6.31306
Sterimol/B4: 9.48567	Sterimol/L: 13.9592

Surface and Volume Properties
Accessible surface: 592.789	Positive charged surface: 344.081	Negative charged surface: 248.708	Volume: 348.375
Hydrophobic surface: 525.212	Hydrophilic surface: 67.577

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.