MMsINC Database Search


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MMsINC code: MMs03149466

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1n(c2c(c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C24H22N2O/c1-18(20-12-6-3-7-13-20)25-24(27)23-16-21-14-8-9-15-22(21)26(23)17-19-10-4-2-5-11-19/h2-16,18H,17H2,1H3,(H,25,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3515 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -5.73085	SlogP: 5.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0686465	Sterimol/B1: 2.47759	Sterimol/B2: 3.88382	Sterimol/B3: 4.68063
Sterimol/B4: 8.42835	Sterimol/L: 16.3407

Surface and Volume Properties
Accessible surface: 628.217	Positive charged surface: 337.372	Negative charged surface: 285.455	Volume: 365.125
Hydrophobic surface: 573.632	Hydrophilic surface: 54.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.