MMsINC Database Search


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MMsINC code: MMs01664780

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O(C)c1cc2nc(N(Cc3ccccc3)C)cc(c2cc1)-c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-26(17-18-9-5-3-6-10-18)24-16-22(19-11-7-4-8-12-19)21-14-13-20(27-2)15-23(21)25-24/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.3 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.45675	SlogP: 5.8132	Reactive groups: 0

Topological Properties
Globularity: 0.0947527	Sterimol/B1: 2.7161	Sterimol/B2: 3.24018	Sterimol/B3: 5.17588
Sterimol/B4: 10.352	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 627.619	Positive charged surface: 405.322	Negative charged surface: 214.89	Volume: 365.875
Hydrophobic surface: 593.446	Hydrophilic surface: 34.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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.