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MMsINC code: MMs03618492

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncccc1C

InChI:

InChI=1/C19H21N3O/c1-3-23-13-6-7-16-15(11-13)14-8-10-21-19(18(14)22-16)17-12(2)5-4-9-20-17/h4-7,9,11,19,21-22H,3,8,10H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1505 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -2.92842	SlogP: 2.57439	Reactive groups: 0

Topological Properties
Globularity: 0.0850489	Sterimol/B1: 4.27087	Sterimol/B2: 4.32327	Sterimol/B3: 4.33545
Sterimol/B4: 5.78473	Sterimol/L: 16.6779

Surface and Volume Properties
Accessible surface: 586.245	Positive charged surface: 424.798	Negative charged surface: 154.934	Volume: 315.25
Hydrophobic surface: 505.264	Hydrophilic surface: 80.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03618491
PUBCHEM-ZINC06223433