MMsINC Database Search


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MMsINC code: MMs03047595

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(c1cc2c([nH]cc2CCCN)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c18-10-4-5-13-12-19-17-9-8-15(11-16(13)17)20-14-6-2-1-3-7-14/h1-3,6-9,11-12,19H,4-5,10,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2896 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.38565	SlogP: 3.85147	Reactive groups: 0

Topological Properties
Globularity: 0.0943686	Sterimol/B1: 2.87454	Sterimol/B2: 3.30337	Sterimol/B3: 4.63693
Sterimol/B4: 6.91157	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 534.425	Positive charged surface: 349.922	Negative charged surface: 180.594	Volume: 274.5
Hydrophobic surface: 419.274	Hydrophilic surface: 115.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03047596
PUBCHEM-ZINC03698508