MMsINC Database Search


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MMsINC code: MMs01721927

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(Cc1ccc(cc1)CC)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H22N2O/c1-4-16-9-11-17(12-10-16)14-23(3)21(24)19-13-15(2)22-20-8-6-5-7-18(19)20/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1961 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.08399	SlogP: 4.64419	Reactive groups: 0

Topological Properties
Globularity: 0.0660056	Sterimol/B1: 3.2383	Sterimol/B2: 4.19674	Sterimol/B3: 5.15088
Sterimol/B4: 5.61537	Sterimol/L: 16.5632

Surface and Volume Properties
Accessible surface: 584.73	Positive charged surface: 377.687	Negative charged surface: 202.768	Volume: 329.125
Hydrophobic surface: 516.893	Hydrophilic surface: 67.837

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.