MMsINC Database Search


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MMsINC code: MMs03233039

Type: Tautomer
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc2n(c1)-c1c(N2CCCC)cccc1

InChI:

InChI=1/C20H21N3O/c1-3-4-13-22-18-7-5-6-8-19(18)23-14-17(21-20(22)23)15-9-11-16(24-2)12-10-15/h5-12,14H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4545 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.90424	SlogP: 4.7995	Reactive groups: 0

Topological Properties
Globularity: 0.0279584	Sterimol/B1: 2.11775	Sterimol/B2: 2.35574	Sterimol/B3: 4.20552
Sterimol/B4: 10.384	Sterimol/L: 16.8908

Surface and Volume Properties
Accessible surface: 605.604	Positive charged surface: 402.264	Negative charged surface: 203.34	Volume: 327.875
Hydrophobic surface: 531.925	Hydrophilic surface: 73.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03233038
PUBCHEM-ZINC05285315