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MMsINC code: MMs01350428

Type: Tautomer
Formula: C₂₁H₂₀N₂O₃

SMILES:

Oc1c2ncccc2c(cc1)CN1Cc2c(CC1C(OC)=O)cccc2

InChI:

InChI=1/C21H20N2O3/c1-26-21(25)18-11-14-5-2-3-6-15(14)12-23(18)13-16-8-9-19(24)20-17(16)7-4-10-22-20/h2-10,18,24H,11-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.715 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -3.84286	SlogP: 3.57307	Reactive groups: 0

Topological Properties
Globularity: 0.232738	Sterimol/B1: 2.12375	Sterimol/B2: 3.57966	Sterimol/B3: 5.52002
Sterimol/B4: 11.105	Sterimol/L: 13.5119

Surface and Volume Properties
Accessible surface: 597.494	Positive charged surface: 402.073	Negative charged surface: 191.343	Volume: 335
Hydrophobic surface: 503.304	Hydrophilic surface: 94.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01350427
ENAMINE-ZINC03285641