MMsINC Database Search


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MMsINC code: MMs01179153

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ccccc1C)c1ncccc1

InChI:

InChI=1/C22H22N2O/c1-17-10-6-7-13-20(17)16-24(18(2)19-11-4-3-5-12-19)22(25)21-14-8-9-15-23-21/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)=161.436 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -4.65673	SlogP: 5.15552	Reactive groups: 0

Topological Properties
Globularity: 0.326192	Sterimol/B1: 2.15654	Sterimol/B2: 4.04333	Sterimol/B3: 5.41036
Sterimol/B4: 7.83852	Sterimol/L: 13.4672

Surface and Volume Properties
Accessible surface: 526.72	Positive charged surface: 331.168	Negative charged surface: 195.551	Volume: 337.25
Hydrophobic surface: 480.137	Hydrophilic surface: 46.583

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.