MMsINC Database Search


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MMsINC code: MMs01887591

Type: Tautomer
Formula: C₂₀H₂₇NO₂

SMILES:

O=C1CC(C\C(=N/CCc2ccccc2)\C1C(=O)CCC)(C)C

InChI:

InChI=1/C20H27NO2/c1-4-8-17(22)19-16(13-20(2,3)14-18(19)23)21-12-11-15-9-6-5-7-10-15/h5-7,9-10,19H,4,8,11-14H2,1-3H3/b21-16+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5691 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.13445	SlogP: 4.04457	Reactive groups: 1

Topological Properties
Globularity: 0.115852	Sterimol/B1: 2.14726	Sterimol/B2: 3.76298	Sterimol/B3: 4.06806
Sterimol/B4: 9.26025	Sterimol/L: 16.6788

Surface and Volume Properties
Accessible surface: 607.784	Positive charged surface: 390.602	Negative charged surface: 217.183	Volume: 331.625
Hydrophobic surface: 495.725	Hydrophilic surface: 112.059

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01887590
IBS-ZINC04638210