MMsINC Database Search


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MMsINC code: MMs00473699

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)C1NCc2c(C1)cccc2

InChI:

InChI=1/C20H22N2O/c23-20(19-12-15-7-1-2-8-16(15)13-21-19)22-18-11-5-9-14-6-3-4-10-17(14)18/h1-4,6-8,10,18-19,21H,5,9,11-13H2,(H,22,23)/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8701 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.15058	SlogP: 3.25654	Reactive groups: 0

Topological Properties
Globularity: 0.0748612	Sterimol/B1: 2.50169	Sterimol/B2: 2.76683	Sterimol/B3: 4.22675
Sterimol/B4: 7.25879	Sterimol/L: 16.1587

Surface and Volume Properties
Accessible surface: 557.964	Positive charged surface: 360.794	Negative charged surface: 197.17	Volume: 308.75
Hydrophobic surface: 492.958	Hydrophilic surface: 65.006

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.