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MMsINC code: MMs03025984

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(n1cc(c2c1cccc2)CC1NCCCC1)C

InChI:

InChI=1/C16H20N2O/c1-12(19)18-11-13(10-14-6-4-5-9-17-14)15-7-2-3-8-16(15)18/h2-3,7-8,11,14,17H,4-6,9-10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3026 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.51958	SlogP: 2.98597	Reactive groups: 0

Topological Properties
Globularity: 0.107288	Sterimol/B1: 1.969	Sterimol/B2: 3.15139	Sterimol/B3: 4.12478
Sterimol/B4: 8.60193	Sterimol/L: 13.0999

Surface and Volume Properties
Accessible surface: 494.56	Positive charged surface: 335.123	Negative charged surface: 155.843	Volume: 266
Hydrophobic surface: 441.266	Hydrophilic surface: 53.294

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

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

MMs03025985
PUBCHEM-ZINC03627002