MMsINC Database Search


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MMsINC code: MMs00351246

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H20N2O/c1-14-10-12-15(13-11-14)22-21(24)20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2,4,6,8,10-13H,3,5,7,9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0398 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.50614	SlogP: 4.67426	Reactive groups: 0

Topological Properties
Globularity: 0.0533344	Sterimol/B1: 3.18506	Sterimol/B2: 3.64932	Sterimol/B3: 5.37139
Sterimol/B4: 6.75445	Sterimol/L: 15.1911

Surface and Volume Properties
Accessible surface: 573.465	Positive charged surface: 356.429	Negative charged surface: 212.883	Volume: 319
Hydrophobic surface: 525.654	Hydrophilic surface: 47.811

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.