MMsINC Database Search


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MMsINC code: MMs02842571

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CCN(C)C

InChI:

InChI=1/C14H18N2O2/c1-16(2)7-8-18-14(17)9-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,15H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0299 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.01587	SlogP: 1.81517	Reactive groups: 1

Topological Properties
Globularity: 0.0567422	Sterimol/B1: 2.82535	Sterimol/B2: 3.21777	Sterimol/B3: 3.78017
Sterimol/B4: 6.34552	Sterimol/L: 15.3599

Surface and Volume Properties
Accessible surface: 508.64	Positive charged surface: 380.833	Negative charged surface: 124.688	Volume: 250.5
Hydrophobic surface: 431.106	Hydrophilic surface: 77.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02842572
PUBCHEM-ZINC02000240