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MMsINC code: MMs02009004

Type: Tautomer
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1CC1=NC=2N(CCCCC=2)C1=O

InChI:

InChI=1/C21H20N2O3/c1-14(24)26-19-11-10-15-7-4-5-8-16(15)17(19)13-18-21(25)23-12-6-2-3-9-20(23)22-18/h4-5,7-11H,2-3,6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1727 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.35448	SlogP: 3.61607	Reactive groups: 0

Topological Properties
Globularity: 0.181064	Sterimol/B1: 2.07923	Sterimol/B2: 4.08327	Sterimol/B3: 4.69585
Sterimol/B4: 10.7711	Sterimol/L: 13.7565

Surface and Volume Properties
Accessible surface: 600.329	Positive charged surface: 369.186	Negative charged surface: 221.95	Volume: 336
Hydrophobic surface: 501.296	Hydrophilic surface: 99.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02009003
IFLAB-ZINC04033969