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MMsINC code: MMs03289808

Type: Ionized
Formula: C₂₀H₂₀N₃O₂+

SMILES:

O(C(=O)C(N=C(c1ccccc1)c1ccccc1)Cc1[nH+]c[nH]c1)C

InChI:

InChI=1/C20H19N3O2/c1-25-20(24)18(12-17-13-21-14-22-17)23-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,13-14,18H,12H2,1H3,(H,21,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6223 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -4.52275	SlogP: 2.45047	Reactive groups: 0

Topological Properties
Globularity: 0.371375	Sterimol/B1: 2.51494	Sterimol/B2: 3.41742	Sterimol/B3: 7.31487
Sterimol/B4: 8.95426	Sterimol/L: 13.1072

Surface and Volume Properties
Accessible surface: 597.966	Positive charged surface: 435.207	Negative charged surface: 162.758	Volume: 336.125
Hydrophobic surface: 467.617	Hydrophilic surface: 130.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03289807
PUBCHEM-ZINC05502832