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MMsINC code: MMs01022567

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O1CCN(CC1)CCCNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H29N3O2/c1-22-16-17(18-7-2-3-8-19(18)22)6-4-9-20(24)21-10-5-11-23-12-14-25-15-13-23/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.531 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -2.25122	SlogP: 2.69867	Reactive groups: 0

Topological Properties
Globularity: 0.0331803	Sterimol/B1: 2.32271	Sterimol/B2: 2.99517	Sterimol/B3: 4.09849
Sterimol/B4: 7.59199	Sterimol/L: 21.1539

Surface and Volume Properties
Accessible surface: 677.888	Positive charged surface: 535.655	Negative charged surface: 137.482	Volume: 358
Hydrophobic surface: 598.528	Hydrophilic surface: 79.36

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

MMs01022568
CHEMDIV-ZINC06782658