MMsINC Database Search


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MMsINC code: MMs02039436

Type: Tautomer
Formula: C₂₀H₂₃N₃

SMILES:

[nH]1c2c(nc1C1CCCN(C1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C20H23N3/c1-15-7-2-3-8-16(15)13-23-12-6-9-17(14-23)20-21-18-10-4-5-11-19(18)22-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0733 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -4.23808	SlogP: 4.51732	Reactive groups: 0

Topological Properties
Globularity: 0.058209	Sterimol/B1: 2.17288	Sterimol/B2: 3.48293	Sterimol/B3: 3.78999
Sterimol/B4: 7.10082	Sterimol/L: 17.9086

Surface and Volume Properties
Accessible surface: 575.426	Positive charged surface: 373.749	Negative charged surface: 201.678	Volume: 319.75
Hydrophobic surface: 532.947	Hydrophilic surface: 42.479

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02039435
IFLAB-ZINC04315325