MMsINC Database Search


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MMsINC code: MMs00971555

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)Nc1ccc(cc1)C(C)C)cccc2)C

InChI:

InChI=1/C23H23N3O2/c1-14(2)15-9-11-16(12-10-15)24-22(27)20-13-18-21(25(20)3)17-7-5-6-8-19(17)26(4)23(18)28/h5-14H,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.212 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.96306	SlogP: 5.017	Reactive groups: 0

Topological Properties
Globularity: 0.0192747	Sterimol/B1: 2.11294	Sterimol/B2: 4.49004	Sterimol/B3: 4.8449
Sterimol/B4: 5.54709	Sterimol/L: 19.1592

Surface and Volume Properties
Accessible surface: 647.984	Positive charged surface: 403.448	Negative charged surface: 244.536	Volume: 366.5
Hydrophobic surface: 523.395	Hydrophilic surface: 124.589

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.