MMsINC Database Search


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MMsINC code: MMs02998248

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

Oc1ccccc1\C=N\c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H18N2O/c22-19-8-4-1-5-13(19)12-20-14-9-10-18-16(11-14)15-6-2-3-7-17(15)21-18/h1,4-5,8-12,21-22H,2-3,6-7H2/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0047 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.32638	SlogP: 4.50284	Reactive groups: 0

Topological Properties
Globularity: 0.0319332	Sterimol/B1: 2.33771	Sterimol/B2: 4.26392	Sterimol/B3: 4.57688
Sterimol/B4: 4.77641	Sterimol/L: 17.5583

Surface and Volume Properties
Accessible surface: 554.385	Positive charged surface: 373.809	Negative charged surface: 174.912	Volume: 291.125
Hydrophobic surface: 473.373	Hydrophilic surface: 81.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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.