MMsINC Database Search


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MMsINC code: MMs03466767

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

Oc1cc2c(CCN(CC2c2ccccc2)C)cc1

InChI:

InChI=1/C17H19NO/c1-18-10-9-14-7-8-15(19)11-16(14)17(12-18)13-5-3-2-4-6-13/h2-8,11,17,19H,9-10,12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.38 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -2.78218	SlogP: 3.01197	Reactive groups: 0

Topological Properties
Globularity: 0.161974	Sterimol/B1: 2.39579	Sterimol/B2: 3.76991	Sterimol/B3: 3.83086
Sterimol/B4: 8.95266	Sterimol/L: 12.0005

Surface and Volume Properties
Accessible surface: 475.156	Positive charged surface: 330.806	Negative charged surface: 144.349	Volume: 263.5
Hydrophobic surface: 418.961	Hydrophilic surface: 56.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03466768
PUBCHEM-ZINC05966958