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MMsINC code: MMs02507798

Type: Ionized
Formula: C₂₀H₂₅N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cccc3C)c(NC)c2ccc1

InChI:

InChI=1/C20H24N4O/c1-13-7-5-8-14-17(13)23-19-15(18(14)21-2)9-6-10-16(19)20(25)22-11-12-24(3)4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8942 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -3.79666	SlogP: 1.61242	Reactive groups: 0

Topological Properties
Globularity: 0.0445241	Sterimol/B1: 2.92653	Sterimol/B2: 3.20146	Sterimol/B3: 4.05652
Sterimol/B4: 9.2681	Sterimol/L: 16.723

Surface and Volume Properties
Accessible surface: 611.311	Positive charged surface: 462.387	Negative charged surface: 137.577	Volume: 349.875
Hydrophobic surface: 483.882	Hydrophilic surface: 127.429

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

search links for this molecule:

Parent related molecule:

MMs02507797
NCID-ZINC05850653