MMsINC Database Search


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MMsINC code: MMs02620734

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C1N2C(CCC1C)c1[nH]c3c(c1CCC2)cccc3

InChI:

InChI=1/C17H20N2O/c1-11-8-9-15-16-13(6-4-10-19(15)17(11)20)12-5-2-3-7-14(12)18-16/h2-3,5,7,11,15,18H,4,6,8-10H2,1H3/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.516 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.88955	SlogP: 3.50917	Reactive groups: 0

Topological Properties
Globularity: 0.224533	Sterimol/B1: 2.26767	Sterimol/B2: 2.57351	Sterimol/B3: 5.93569
Sterimol/B4: 7.37134	Sterimol/L: 12.1552

Surface and Volume Properties
Accessible surface: 475.336	Positive charged surface: 321.273	Negative charged surface: 149.206	Volume: 270.5
Hydrophobic surface: 414.559	Hydrophilic surface: 60.777

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

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.