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MMsINC code: MMs00924968

Type: Neutral
Formula: C₂₀H₂₉N₃O₄

SMILES:

O1CCN(CC1)CCCNC(=O)C1CC(=O)N(C1)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H29N3O4/c1-26-18-5-3-16(4-6-18)14-23-15-17(13-19(23)24)20(25)21-7-2-8-22-9-11-27-12-10-22/h3-6,17H,2,7-15H2,1H3,(H,21,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3634 kcal/mol

Physical Properties
Molecular Weight: 375.469 g/mol	logS: -1.82635	SlogP: 1.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0420868	Sterimol/B1: 2.31556	Sterimol/B2: 3.18264	Sterimol/B3: 4.41963
Sterimol/B4: 7.71969	Sterimol/L: 21.216

Surface and Volume Properties
Accessible surface: 689.649	Positive charged surface: 549.435	Negative charged surface: 140.214	Volume: 370.875
Hydrophobic surface: 578.637	Hydrophilic surface: 111.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00924969
CHEMDIV-ZINC04076587