MMsINC Database Search


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MMsINC code: MMs02360498

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C20H22N2O/c23-20(19-15-18(19)16-7-3-1-4-8-16)22-13-11-21(12-14-22)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.86 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -3.33873	SlogP: 3.1389	Reactive groups: 0

Topological Properties
Globularity: 0.0452327	Sterimol/B1: 3.10826	Sterimol/B2: 3.25904	Sterimol/B3: 4.32062
Sterimol/B4: 5.62856	Sterimol/L: 18.4142

Surface and Volume Properties
Accessible surface: 579.57	Positive charged surface: 363.35	Negative charged surface: 216.22	Volume: 316.25
Hydrophobic surface: 524.163	Hydrophilic surface: 55.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.