MMsINC Database Search


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MMsINC code: MMs03460583

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2c(nc3c(cccc3)c2N)cc1

InChI:

InChI=1/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-16-14(11-12)17(19)13-5-3-4-6-15(13)21-16/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5344 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.56061	SlogP: 0.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0238283	Sterimol/B1: 2.27508	Sterimol/B2: 4.2451	Sterimol/B3: 4.65225
Sterimol/B4: 4.81601	Sterimol/L: 19.0684

Surface and Volume Properties
Accessible surface: 582.984	Positive charged surface: 412.62	Negative charged surface: 159.745	Volume: 313
Hydrophobic surface: 409.39	Hydrophilic surface: 173.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03460582
PUBCHEM-ZINC05957827