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MMsINC code: MMs02851596

Type: Ionized
Formula: C₁₇H₂₀N₃O+

SMILES:

O=C1Nc2c(-c3c(N1CCC[NH2+]C)cccc3)cccc2

InChI:

InChI=1/C17H19N3O/c1-18-11-6-12-20-16-10-5-3-8-14(16)13-7-2-4-9-15(13)19-17(20)21/h2-5,7-10,18H,6,11-12H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.922 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -3.87126	SlogP: 2.2888	Reactive groups: 0

Topological Properties
Globularity: 0.0339185	Sterimol/B1: 2.63549	Sterimol/B2: 3.00468	Sterimol/B3: 4.38481
Sterimol/B4: 6.28835	Sterimol/L: 16.4068

Surface and Volume Properties
Accessible surface: 530.184	Positive charged surface: 365.983	Negative charged surface: 155.344	Volume: 289.25
Hydrophobic surface: 416.608	Hydrophilic surface: 113.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02851595
PUBCHEM-ZINC02015184