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MMsINC code: MMs02255746

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

Oc1ccccc1\C=N\CC[NH2+]CC\N=C\c1ccccc1O

InChI:

InChI=1/C18H21N3O2/c22-17-7-3-1-5-15(17)13-20-11-9-19-10-12-21-14-16-6-2-4-8-18(16)23/h1-8,13-14,19,22-23H,9-12H2/p+1/b20-13+,21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8639 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.39963	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.00513331	Sterimol/B1: 2.37021	Sterimol/B2: 2.39058	Sterimol/B3: 3.13339
Sterimol/B4: 4.78556	Sterimol/L: 22.3036

Surface and Volume Properties
Accessible surface: 631.466	Positive charged surface: 431.345	Negative charged surface: 200.121	Volume: 321.75
Hydrophobic surface: 505.466	Hydrophilic surface: 126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02255745
NCID-ZINC01602996