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MMsINC code: MMs01059856

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(NCCCN1CCCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-15-16(2)22(3)19-9-8-17(14-18(15)19)20(24)21-10-7-13-23-11-5-4-6-12-23/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3169 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -3.04259	SlogP: 3.76014	Reactive groups: 0

Topological Properties
Globularity: 0.0163337	Sterimol/B1: 2.08708	Sterimol/B2: 2.91376	Sterimol/B3: 3.50146
Sterimol/B4: 7.02039	Sterimol/L: 20.131

Surface and Volume Properties
Accessible surface: 645.351	Positive charged surface: 480.842	Negative charged surface: 158.703	Volume: 350.625
Hydrophobic surface: 593.912	Hydrophilic surface: 51.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01059857
CHEMDIV-ZINC06911000