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MMsINC code: MMs00578899

Type: Ionized
Formula: C₁₉H₁₈N₃O₂+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(NC1=O)cccc2

InChI:

InChI=1/C19H17N3O2/c1-24-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2497 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -3.89689	SlogP: 1.80317	Reactive groups: 0

Topological Properties
Globularity: 0.107552	Sterimol/B1: 3.69904	Sterimol/B2: 4.14997	Sterimol/B3: 4.57033
Sterimol/B4: 6.30102	Sterimol/L: 15.8536

Surface and Volume Properties
Accessible surface: 550.771	Positive charged surface: 376.181	Negative charged surface: 168.218	Volume: 304.5
Hydrophobic surface: 427.984	Hydrophilic surface: 122.787

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:

MMs00578898
CHEMBLOCK-ZINC04776140