MMsINC Database Search


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MMsINC code: MMs02418649

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O(CCN(C)C)c1ccc(cc1)\C=C/c1ncccc1

InChI:

InChI=1/C17H20N2O/c1-19(2)13-14-20-17-10-7-15(8-11-17)6-9-16-5-3-4-12-18-16/h3-12H,13-14H2,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.239 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.47521	SlogP: 3.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0643173	Sterimol/B1: 2.02286	Sterimol/B2: 4.23433	Sterimol/B3: 5.0411
Sterimol/B4: 5.79894	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 539.323	Positive charged surface: 406.204	Negative charged surface: 133.119	Volume: 283.75
Hydrophobic surface: 528.608	Hydrophilic surface: 10.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02418650
NCID-ZINC04962006