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MMsINC code: MMs03398327

Type: Ionized
Formula: C₁₇H₂₁N₄O₂+

SMILES:

O=C1NN=C(C=C1)C(=O)N1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C17H20N4O2/c22-16-7-6-15(18-19-16)17(23)21-12-10-20(11-13-21)9-8-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.402 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -2.8741	SlogP: -1.00183	Reactive groups: 0

Topological Properties
Globularity: 0.0602151	Sterimol/B1: 3.32548	Sterimol/B2: 3.32825	Sterimol/B3: 4.1069
Sterimol/B4: 5.60869	Sterimol/L: 18.2545

Surface and Volume Properties
Accessible surface: 580.293	Positive charged surface: 378.872	Negative charged surface: 201.42	Volume: 310.625
Hydrophobic surface: 420.341	Hydrophilic surface: 159.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03398326
PUBCHEM-ZINC05819201