MMsINC Database Search


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MMsINC code: MMs00954518

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCc1cc(ccc1)C)C

InChI:

InChI=1/C23H23N3O2/c1-15-7-6-8-16(13-15)11-12-24-22(27)18-14-25(2)23(28)21-20(18)17-9-4-5-10-19(17)26(21)3/h4-10,13-14H,11-12H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8199 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.64227	SlogP: 3.63129	Reactive groups: 0

Topological Properties
Globularity: 0.0475519	Sterimol/B1: 2.2405	Sterimol/B2: 5.50443	Sterimol/B3: 6.09274
Sterimol/B4: 7.09144	Sterimol/L: 17.9395

Surface and Volume Properties
Accessible surface: 663.378	Positive charged surface: 430.673	Negative charged surface: 226.698	Volume: 370.875
Hydrophobic surface: 597.083	Hydrophilic surface: 66.295

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.