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MMsINC code: MMs03697913

Type: Ionized
Formula: C₁₇H₂₃N₄O+

SMILES:

O=C(N)C1CCC[NH+](C1)Cc1cn[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O/c1-12-4-6-13(7-5-12)16-15(9-19-20-16)11-21-8-2-3-14(10-21)17(18)22/h4-7,9,14H,2-3,8,10-11H2,1H3,(H2,18,22)(H,19,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3151 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -3.1245	SlogP: 0.93172	Reactive groups: 0

Topological Properties
Globularity: 0.231053	Sterimol/B1: 1.969	Sterimol/B2: 3.80147	Sterimol/B3: 4.24851
Sterimol/B4: 10.2887	Sterimol/L: 11.8377

Surface and Volume Properties
Accessible surface: 539.847	Positive charged surface: 395.056	Negative charged surface: 144.791	Volume: 306.5
Hydrophobic surface: 369.099	Hydrophilic surface: 170.748

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03697912
PUBCHEM-ZINC06382608