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MMsINC code: MMs03510059

Type: Ionized
Formula: C₂₁H₂₀N₃O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H19N3O/c1-25-14-7-9-18-16(12-14)15-10-11-22-21(20(15)24-18)19-8-6-13-4-2-3-5-17(13)23-19/h2-9,12,21-22,24H,10-11H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5557 kcal/mol

Physical Properties
Molecular Weight: 330.411 g/mol	logS: -4.28742	SlogP: 3.02907	Reactive groups: 0

Topological Properties
Globularity: 0.0535162	Sterimol/B1: 2.74497	Sterimol/B2: 3.55499	Sterimol/B3: 3.67392
Sterimol/B4: 7.37038	Sterimol/L: 18.5645

Surface and Volume Properties
Accessible surface: 593.417	Positive charged surface: 407.285	Negative charged surface: 175.262	Volume: 329.25
Hydrophobic surface: 513.327	Hydrophilic surface: 80.09

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:

MMs03510058
PUBCHEM-ZINC06043609