MMsINC Database Search


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MMsINC code: MMs00077108

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C1N2CCc3c([nH]c4c3cccc4)C2(CCC1C)C

InChI:

InChI=1/C17H20N2O/c1-11-7-9-17(2)15-13(8-10-19(17)16(11)20)12-5-3-4-6-14(12)18-15/h3-6,11,18H,7-10H2,1-2H3/t11-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5188 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.01499	SlogP: 3.50917	Reactive groups: 0

Topological Properties
Globularity: 0.193437	Sterimol/B1: 2.19388	Sterimol/B2: 4.13292	Sterimol/B3: 4.3218
Sterimol/B4: 6.17859	Sterimol/L: 13.8081

Surface and Volume Properties
Accessible surface: 482.357	Positive charged surface: 321.529	Negative charged surface: 155.364	Volume: 269.375
Hydrophobic surface: 404.731	Hydrophilic surface: 77.626

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.