MMsINC Database Search


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MMsINC code: MMs03153021

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H18N2O/c21-18(19-12-10-15-6-2-1-3-7-15)14-20-13-11-16-8-4-5-9-17(16)20/h1-9,11,13H,10,12,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9823 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.57073	SlogP: 3.26657	Reactive groups: 0

Topological Properties
Globularity: 0.0604433	Sterimol/B1: 2.12379	Sterimol/B2: 3.97932	Sterimol/B3: 4.66606
Sterimol/B4: 5.4143	Sterimol/L: 16.839

Surface and Volume Properties
Accessible surface: 558.587	Positive charged surface: 327.949	Negative charged surface: 225.35	Volume: 287.625
Hydrophobic surface: 501.328	Hydrophilic surface: 57.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.