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MMsINC code: MMs02604770

Type: Ionized
Formula: C₁₈H₂₁N₂O₂-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.561 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.21243	SlogP: 2.58019	Reactive groups: 0

Topological Properties
Globularity: 0.0840112	Sterimol/B1: 2.97103	Sterimol/B2: 3.0667	Sterimol/B3: 3.09194
Sterimol/B4: 8.98129	Sterimol/L: 12.9944

Surface and Volume Properties
Accessible surface: 522.622	Positive charged surface: 321.079	Negative charged surface: 196.758	Volume: 300
Hydrophobic surface: 403.713	Hydrophilic surface: 118.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02604769
OTAVA-ZINC05610213