MMsINC Database Search


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MMsINC code: MMs03460379

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C(NCCCC[NH+](C)C)c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C20H23N3O/c1-23(2)13-6-5-12-21-20(24)17-10-7-9-16-14-15-8-3-4-11-18(15)22-19(16)17/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.189 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.24327	SlogP: 2.0425	Reactive groups: 0

Topological Properties
Globularity: 0.0442888	Sterimol/B1: 2.15111	Sterimol/B2: 5.07711	Sterimol/B3: 5.07977
Sterimol/B4: 7.25904	Sterimol/L: 17.1519

Surface and Volume Properties
Accessible surface: 612.649	Positive charged surface: 438.383	Negative charged surface: 164.837	Volume: 336.5
Hydrophobic surface: 503.447	Hydrophilic surface: 109.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03460378
PUBCHEM-ZINC05957569