MMsINC Database Search


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MMsINC code: MMs00467888

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O/c21-18(19-11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)13-20-17/h1-9,17,20H,10-13H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0282 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.31119	SlogP: 2.32614	Reactive groups: 0

Topological Properties
Globularity: 0.0277116	Sterimol/B1: 2.98905	Sterimol/B2: 3.68511	Sterimol/B3: 4.12055
Sterimol/B4: 4.17555	Sterimol/L: 18.6461

Surface and Volume Properties
Accessible surface: 558.585	Positive charged surface: 351.488	Negative charged surface: 207.097	Volume: 290.25
Hydrophobic surface: 486.289	Hydrophilic surface: 72.296

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

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.