MMsINC Database Search


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MMsINC code: MMs01350408

Type: Tautomer
Formula: C₂₂H₂₁NO₃

SMILES:

Oc1ccc2c(cccc2)c1CN1Cc2c(CC1C(OC)=O)cccc2

InChI:

InChI=1/C22H21NO3/c1-26-22(25)20-12-16-7-2-3-8-17(16)13-23(20)14-19-18-9-5-4-6-15(18)10-11-21(19)24/h2-11,20,24H,12-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.042 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.1322	SlogP: 4.17807	Reactive groups: 0

Topological Properties
Globularity: 0.215627	Sterimol/B1: 2.20516	Sterimol/B2: 3.62076	Sterimol/B3: 5.23338
Sterimol/B4: 10.6044	Sterimol/L: 13.9058

Surface and Volume Properties
Accessible surface: 587.944	Positive charged surface: 356.8	Negative charged surface: 220.344	Volume: 339.25
Hydrophobic surface: 536.651	Hydrophilic surface: 51.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01350407
ENAMINE-ZINC03285597