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MMsINC code: MMs02604769

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OC(=O)CCc1c(nc2c(cccc2)c1NC1CCCC1)C

InChI:

InChI=1/C18H22N2O2/c1-12-14(10-11-17(21)22)18(20-13-6-2-3-7-13)15-8-4-5-9-16(15)19-12/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.22 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.95198	SlogP: 3.91489	Reactive groups: 0

Topological Properties
Globularity: 0.0990116	Sterimol/B1: 2.05783	Sterimol/B2: 3.19877	Sterimol/B3: 3.32992
Sterimol/B4: 10.0193	Sterimol/L: 13.7453

Surface and Volume Properties
Accessible surface: 522.067	Positive charged surface: 336.935	Negative charged surface: 181.257	Volume: 298.25
Hydrophobic surface: 400.14	Hydrophilic surface: 121.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02604770
OTAVA-ZINC05610213