MMsINC Database Search


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MMsINC code: MMs00628238

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N1CCCC1)c1cc(nc2c1cccc2)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9561 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.43504	SlogP: 4.44622	Reactive groups: 0

Topological Properties
Globularity: 0.128604	Sterimol/B1: 2.40704	Sterimol/B2: 5.15204	Sterimol/B3: 5.49698
Sterimol/B4: 7.16138	Sterimol/L: 13.3636

Surface and Volume Properties
Accessible surface: 566.124	Positive charged surface: 355.675	Negative charged surface: 202.444	Volume: 321.875
Hydrophobic surface: 526.802	Hydrophilic surface: 39.322

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.