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MMsINC code: MMs01072004

Type: Neutral
Formula: C₂₀H₂₉N₃O

SMILES:

O=C(NCCCN1CCCCCC1)c1cc2c([nH]c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0057 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -3.35035	SlogP: 3.78064	Reactive groups: 0

Topological Properties
Globularity: 0.017903	Sterimol/B1: 2.34261	Sterimol/B2: 3.09771	Sterimol/B3: 3.56323
Sterimol/B4: 6.16502	Sterimol/L: 20.4366

Surface and Volume Properties
Accessible surface: 637.449	Positive charged surface: 459.18	Negative charged surface: 172.464	Volume: 345.625
Hydrophobic surface: 564.396	Hydrophilic surface: 73.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01072005
CHEMDIV-ZINC07007386