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MMsINC code: MMs01354394

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O/c1-23(2)19(16-9-4-3-5-10-16)14-21-20(24)18-13-12-15-8-6-7-11-17(15)22-18/h3-13,19H,14H2,1-2H3,(H,21,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9753 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -3.91387	SlogP: 1.9459	Reactive groups: 0

Topological Properties
Globularity: 0.0616922	Sterimol/B1: 2.38381	Sterimol/B2: 2.77779	Sterimol/B3: 5.11226
Sterimol/B4: 6.62948	Sterimol/L: 18.1119

Surface and Volume Properties
Accessible surface: 595.028	Positive charged surface: 396.968	Negative charged surface: 192.186	Volume: 332.375
Hydrophobic surface: 508.732	Hydrophilic surface: 86.296

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:

MMs01354393
ENAMINE-ZINC03293176