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MMsINC code: MMs01234040

Type: Tautomer
Formula: C₂₀H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(CC(=O)c3ccccc3)c(nc12)N1CCCCC1)C

InChI:

InChI=1/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)21-19(24-11-7-4-8-12-24)25(17)13-15(26)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.331 kcal/mol

Physical Properties
Molecular Weight: 381.436 g/mol	logS: -4.07088	SlogP: 2.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0958452	Sterimol/B1: 2.831	Sterimol/B2: 3.13535	Sterimol/B3: 4.55734
Sterimol/B4: 9.80726	Sterimol/L: 14.9511

Surface and Volume Properties
Accessible surface: 615.697	Positive charged surface: 430.813	Negative charged surface: 184.884	Volume: 357.25
Hydrophobic surface: 502.52	Hydrophilic surface: 113.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01234039
ENAMINE-ZINC00622930