MMsINC Database Search


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MMsINC code: MMs00737388

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O(CC=C)c1ccccc1CNc1ccccc1C

InChI:

InChI=1/C17H19NO/c1-3-12-19-17-11-7-5-9-15(17)13-18-16-10-6-4-8-14(16)2/h3-11,18H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7822 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.65632	SlogP: 4.43832	Reactive groups: 0

Topological Properties
Globularity: 0.171169	Sterimol/B1: 2.14854	Sterimol/B2: 5.74856	Sterimol/B3: 6.49739
Sterimol/B4: 6.5591	Sterimol/L: 13.4789

Surface and Volume Properties
Accessible surface: 529.256	Positive charged surface: 314.862	Negative charged surface: 214.395	Volume: 272.5
Hydrophobic surface: 463.835	Hydrophilic surface: 65.421

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.