MMsINC Database Search


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MMsINC code: MMs00908426

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)Cc1ccccc1C

InChI:

InChI=1/C24H22N2O/c1-17-10-6-7-13-20(17)16-26-22-15-9-8-14-21(22)23(25-18(2)24(26)27)19-11-4-3-5-12-19/h3-15,18H,16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.104 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.36643	SlogP: 5.03412	Reactive groups: 0

Topological Properties
Globularity: 0.486636	Sterimol/B1: 2.86125	Sterimol/B2: 5.30325	Sterimol/B3: 6.03417
Sterimol/B4: 7.05261	Sterimol/L: 12.0464

Surface and Volume Properties
Accessible surface: 572.138	Positive charged surface: 339.601	Negative charged surface: 232.537	Volume: 357.875
Hydrophobic surface: 515.549	Hydrophilic surface: 56.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.