MMsINC Database Search


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MMsINC code: MMs00189932

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccccc1CNc1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C23H23N3O/c1-17-25-21-14-20(24-15-19-10-6-7-11-23(19)27-2)12-13-22(21)26(17)16-18-8-4-3-5-9-18/h3-14,24H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7394 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.07352	SlogP: 5.54652	Reactive groups: 0

Topological Properties
Globularity: 0.0554265	Sterimol/B1: 2.21944	Sterimol/B2: 2.44134	Sterimol/B3: 4.82843
Sterimol/B4: 8.02347	Sterimol/L: 18.535

Surface and Volume Properties
Accessible surface: 653.781	Positive charged surface: 417.362	Negative charged surface: 236.419	Volume: 366.5
Hydrophobic surface: 598.13	Hydrophilic surface: 55.651

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.