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MMsINC code: MMs00991612

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN(CCCC)C

InChI:

InChI=1/C21H29N3O2/c1-3-4-14-23(2)15-9-13-22-20(25)17-24-16-8-12-19(24)21(26)18-10-6-5-7-11-18/h5-8,10-12,16H,3-4,9,13-15,17H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2341 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.26427	SlogP: 3.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0341817	Sterimol/B1: 3.49385	Sterimol/B2: 3.8918	Sterimol/B3: 3.92901
Sterimol/B4: 7.38504	Sterimol/L: 20.7604

Surface and Volume Properties
Accessible surface: 700.076	Positive charged surface: 492.371	Negative charged surface: 207.704	Volume: 375.375
Hydrophobic surface: 593.056	Hydrophilic surface: 107.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00991613
CHEMDIV-ZINC05142526