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MMsINC code: MMs03695294

Type: Ionized
Formula: C₁₇H₂₄N₃O+

SMILES:

O=C1N2CC([NH+](Cc3c2c(N1)ccc3)CC(C)=C)CCC

InChI:

InChI=1/C17H23N3O/c1-4-6-14-11-20-16-13(10-19(14)9-12(2)3)7-5-8-15(16)18-17(20)21/h5,7-8,14H,2,4,6,9-11H2,1,3H3,(H,18,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0912 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.05384	SlogP: 2.4482	Reactive groups: 0

Topological Properties
Globularity: 0.172035	Sterimol/B1: 2.90826	Sterimol/B2: 3.60436	Sterimol/B3: 4.56228
Sterimol/B4: 8.712	Sterimol/L: 13.5623

Surface and Volume Properties
Accessible surface: 541.922	Positive charged surface: 369.388	Negative charged surface: 172.534	Volume: 301.5
Hydrophobic surface: 400.199	Hydrophilic surface: 141.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03695293
PUBCHEM-ZINC06381074