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MMsINC code: MMs03680950

Type: Neutral
Formula: C₂₀H₂₀N₃O₂+

SMILES:

OC(=O)CCC=1n2c3c([n+](c2NC=1c1ccccc1)CC)cccc3

InChI:

InChI=1/C20H19N3O2/c1-2-22-15-10-6-7-11-16(15)23-17(12-13-18(24)25)19(21-20(22)23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4218 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -4.60696	SlogP: 3.8312	Reactive groups: 0

Topological Properties
Globularity: 0.0823772	Sterimol/B1: 1.99817	Sterimol/B2: 2.4209	Sterimol/B3: 4.64599
Sterimol/B4: 9.0614	Sterimol/L: 14.9119

Surface and Volume Properties
Accessible surface: 590.009	Positive charged surface: 361.654	Negative charged surface: 228.355	Volume: 328.375
Hydrophobic surface: 415.98	Hydrophilic surface: 174.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs03680951
PUBCHEM-ZINC06350967