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MMsINC code: MMs02507793

Type: Ionized
Formula: C₂₀H₂₆N₅O+

SMILES:

O=C(NCCC[NH2+]CCN)c1c2nc3c(cccc3C)c(N)c2ccc1

InChI:

InChI=1/C20H25N5O/c1-13-5-2-6-14-17(22)15-7-3-8-16(19(15)25-18(13)14)20(26)24-11-4-10-23-12-9-21/h2-3,5-8,23H,4,9-12,21H2,1H3,(H2,22,25)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5798 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -3.48326	SlogP: 0.92062	Reactive groups: 0

Topological Properties
Globularity: 0.0485596	Sterimol/B1: 2.81917	Sterimol/B2: 3.89598	Sterimol/B3: 4.36431
Sterimol/B4: 8.36029	Sterimol/L: 18.1822

Surface and Volume Properties
Accessible surface: 638.159	Positive charged surface: 450.652	Negative charged surface: 175.87	Volume: 357.5
Hydrophobic surface: 437.674	Hydrophilic surface: 200.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02507792
NCID-ZINC05850646