MMsINC Database Search


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MMsINC code: MMs01289158

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H22N2O/c1-15(12-13-17-8-4-3-5-9-17)23-21(24)19-14-16(2)22-20-11-7-6-10-18(19)20/h3-11,14-15H,12-13H2,1-2H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1077 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.79129	SlogP: 4.29429	Reactive groups: 0

Topological Properties
Globularity: 0.0675261	Sterimol/B1: 2.17577	Sterimol/B2: 3.56512	Sterimol/B3: 3.99492
Sterimol/B4: 8.65376	Sterimol/L: 17.6896

Surface and Volume Properties
Accessible surface: 608.416	Positive charged surface: 361.934	Negative charged surface: 241.439	Volume: 331.375
Hydrophobic surface: 547.428	Hydrophilic surface: 60.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.