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MMsINC code: MMs02850134

Type: Ionized
Formula: C₁₉H₂₆N₃O+

SMILES:

O(C)c1ccc(N(Cc2ncccc2)CC[NH+]2CCCC2)cc1

InChI:

InChI=1/C19H25N3O/c1-23-19-9-7-18(8-10-19)22(15-14-21-12-4-5-13-21)16-17-6-2-3-11-20-17/h2-3,6-11H,4-5,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4435 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -2.45123	SlogP: 2.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0935182	Sterimol/B1: 2.18129	Sterimol/B2: 3.6219	Sterimol/B3: 3.97338
Sterimol/B4: 11.0875	Sterimol/L: 14.1488

Surface and Volume Properties
Accessible surface: 604.326	Positive charged surface: 470.807	Negative charged surface: 133.519	Volume: 336
Hydrophobic surface: 554.598	Hydrophilic surface: 49.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02850133
PUBCHEM-ZINC02012483