MMsINC Database Search


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MMsINC code: MMs00583578

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCc1ncccc1)CC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2921 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -3.77954	SlogP: 4.1864	Reactive groups: 0

Topological Properties
Globularity: 0.117377	Sterimol/B1: 2.50397	Sterimol/B2: 3.58888	Sterimol/B3: 4.26772
Sterimol/B4: 8.62404	Sterimol/L: 16.3762

Surface and Volume Properties
Accessible surface: 607.779	Positive charged surface: 377.634	Negative charged surface: 230.145	Volume: 326
Hydrophobic surface: 556.519	Hydrophilic surface: 51.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.