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MMsINC code: MMs00927603

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)NCCC=1CCCCC=1)CC

InChI:

InChI=1/C21H26N2O3/c1-2-23-18-11-7-6-10-16(18)17(20(23)21(25)26)14-19(24)22-13-12-15-8-4-3-5-9-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1262 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.19327	SlogP: 4.17497	Reactive groups: 0

Topological Properties
Globularity: 0.0551383	Sterimol/B1: 3.26738	Sterimol/B2: 3.92106	Sterimol/B3: 4.09441
Sterimol/B4: 7.73984	Sterimol/L: 18.1995

Surface and Volume Properties
Accessible surface: 650.987	Positive charged surface: 452.384	Negative charged surface: 195.065	Volume: 357.5
Hydrophobic surface: 503.401	Hydrophilic surface: 147.586

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

MMs00927604
CHEMDIV-ZINC04116128