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MMsINC code: MMs00865176

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C1N(CCc2c1n(c1c2cccc1)CC(O)CN1CCCCCC1)C

InChI:

InChI=1/C21H29N3O2/c1-22-13-10-18-17-8-4-5-9-19(17)24(20(18)21(22)26)15-16(25)14-23-11-6-2-3-7-12-23/h4-5,8-9,16,25H,2-3,6-7,10-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9345 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -2.59699	SlogP: 2.77267	Reactive groups: 0

Topological Properties
Globularity: 0.0903661	Sterimol/B1: 1.97591	Sterimol/B2: 3.46698	Sterimol/B3: 3.95212
Sterimol/B4: 10.5823	Sterimol/L: 14.6633

Surface and Volume Properties
Accessible surface: 618.696	Positive charged surface: 480.31	Negative charged surface: 132.519	Volume: 361
Hydrophobic surface: 575.772	Hydrophilic surface: 42.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00865177
CHEMDIV-ZINC01295611