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MMsINC code: MMs00994248

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

o1c2c(c(C(=O)NC3CCCC3)c1C)c(CN1CCN(CC1)C)c(O)cc2

InChI:

InChI=1/C21H29N3O3/c1-14-19(21(26)22-15-5-3-4-6-15)20-16(17(25)7-8-18(20)27-14)13-24-11-9-23(2)10-12-24/h7-8,15,25H,3-6,9-13H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1578 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.80188	SlogP: 3.13302	Reactive groups: 0

Topological Properties
Globularity: 0.24609	Sterimol/B1: 2.1743	Sterimol/B2: 3.98056	Sterimol/B3: 7.29476
Sterimol/B4: 8.48665	Sterimol/L: 13.8765

Surface and Volume Properties
Accessible surface: 619.56	Positive charged surface: 474.278	Negative charged surface: 141.16	Volume: 370.25
Hydrophobic surface: 543.637	Hydrophilic surface: 75.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00994249
CHEMDIV-ZINC05182688