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MMsINC code: MMs02011369

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C(C(=O)NCCCN1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H27N3O2/c1-15-18(16-9-4-5-10-17(16)22(15)2)19(24)20(25)21-11-8-14-23-12-6-3-7-13-23/h4-5,9-10H,3,6-8,11-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9511 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.21347	SlogP: 3.02082	Reactive groups: 0

Topological Properties
Globularity: 0.0334085	Sterimol/B1: 2.01539	Sterimol/B2: 3.33394	Sterimol/B3: 3.99
Sterimol/B4: 8.54835	Sterimol/L: 19.3378

Surface and Volume Properties
Accessible surface: 649.959	Positive charged surface: 464.731	Negative charged surface: 181.293	Volume: 350.125
Hydrophobic surface: 573.219	Hydrophilic surface: 76.74

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

MMs02011370
IFLAB-ZINC04062696