MMsINC Database Search


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MMsINC code: MMs02176418

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)\C=C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C21H17NO3/c1-22-17-13-7-6-12-16(17)20(24)19(21(22)25)18(23)14-8-5-11-15-9-3-2-4-10-15/h2-14,24H,1H3/b11-5+,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1549 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.53066	SlogP: 3.7708	Reactive groups: 1

Topological Properties
Globularity: 0.0476497	Sterimol/B1: 2.15807	Sterimol/B2: 2.57755	Sterimol/B3: 4.79471
Sterimol/B4: 7.07521	Sterimol/L: 19.3084

Surface and Volume Properties
Accessible surface: 591.934	Positive charged surface: 330.834	Negative charged surface: 261.1	Volume: 323.125
Hydrophobic surface: 502.374	Hydrophilic surface: 89.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.