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MMsINC code: MMs00986694

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O(CCCC(=O)NCCCN1CCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H29N3O3/c1-23-18-9-3-2-8-17(18)19(16-21(23)26)27-15-6-10-20(25)22-11-7-14-24-12-4-5-13-24/h2-3,8-9,16H,4-7,10-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0096 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.10391	SlogP: 2.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0109573	Sterimol/B1: 2.95126	Sterimol/B2: 3.05605	Sterimol/B3: 3.34404
Sterimol/B4: 7.40599	Sterimol/L: 22.9403

Surface and Volume Properties
Accessible surface: 708.288	Positive charged surface: 537.31	Negative charged surface: 170.978	Volume: 375.5
Hydrophobic surface: 611.844	Hydrophilic surface: 96.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00986695
CHEMDIV-ZINC05067750