MMsINC Database Search


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MMsINC code: MMs02357001

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(C)C=1CCCN(C=1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O/c1-13(20)15-5-4-9-19(12-15)10-8-14-11-18-17-7-3-2-6-16(14)17/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0452 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.4611	SlogP: 3.27907	Reactive groups: 1

Topological Properties
Globularity: 0.0309162	Sterimol/B1: 2.73246	Sterimol/B2: 2.92882	Sterimol/B3: 3.45277
Sterimol/B4: 6.54729	Sterimol/L: 15.3847

Surface and Volume Properties
Accessible surface: 527.12	Positive charged surface: 340.252	Negative charged surface: 182.033	Volume: 279
Hydrophobic surface: 427.841	Hydrophilic surface: 99.279

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.