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MMsINC code: MMs01929443

Type: Ionized
Formula: C₁₇H₂₄N₃O₂+

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C17H23N3O2/c1-3-20-8-4-5-13(20)11-18-17(21)16-9-12-6-7-14(22-2)10-15(12)19-16/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8513 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -2.7773	SlogP: 0.9735	Reactive groups: 0

Topological Properties
Globularity: 0.037267	Sterimol/B1: 2.23445	Sterimol/B2: 3.05439	Sterimol/B3: 4.16347
Sterimol/B4: 5.88744	Sterimol/L: 18.984

Surface and Volume Properties
Accessible surface: 586.059	Positive charged surface: 430.804	Negative charged surface: 148.654	Volume: 308.125
Hydrophobic surface: 474.105	Hydrophilic surface: 111.954

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

MMs01929442
IBS-ZINC05204967