MMsINC Database Search


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MMsINC code: MMs02670740

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1cc(ncc1)NCc1ccccc1

InChI:

InChI=1/C19H18N2O/c1-3-7-16(8-4-1)14-21-19-13-18(11-12-20-19)22-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8771 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -3.82064	SlogP: 4.8055	Reactive groups: 0

Topological Properties
Globularity: 0.0603719	Sterimol/B1: 3.12704	Sterimol/B2: 3.61751	Sterimol/B3: 3.61788
Sterimol/B4: 7.11193	Sterimol/L: 18.2707

Surface and Volume Properties
Accessible surface: 587.693	Positive charged surface: 356.623	Negative charged surface: 231.071	Volume: 300.25
Hydrophobic surface: 530.565	Hydrophilic surface: 57.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.