MMsINC Database Search


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MMsINC code: MMs00722799

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

Oc1ccccc1C1N(CCN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c24-20-14-8-7-13-19(20)21-22(17-9-3-1-4-10-17)15-16-23(21)18-11-5-2-6-12-18/h1-14,21,24H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.144 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.46956	SlogP: 4.5131	Reactive groups: 0

Topological Properties
Globularity: 0.233031	Sterimol/B1: 3.7611	Sterimol/B2: 3.90957	Sterimol/B3: 5.63477
Sterimol/B4: 5.70357	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 528.439	Positive charged surface: 340.637	Negative charged surface: 187.802	Volume: 314.25
Hydrophobic surface: 486.04	Hydrophilic surface: 42.399

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