MMsINC Database Search


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MMsINC code: MMs01343250

Type: Tautomer
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1c(cc(cc1C)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C27H26N2O2/c1-16-12-19(4)25(20(5)13-16)28-15-24-22-8-6-7-9-23(22)26(30)29(27(24)31)21-11-10-17(2)18(3)14-21/h6-15,28H,1-5H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.516 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.37425	SlogP: 5.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0802427	Sterimol/B1: 2.72588	Sterimol/B2: 3.59033	Sterimol/B3: 5.3117
Sterimol/B4: 9.44356	Sterimol/L: 19.0055

Surface and Volume Properties
Accessible surface: 700.341	Positive charged surface: 400.141	Negative charged surface: 300.2	Volume: 412.125
Hydrophobic surface: 644.584	Hydrophilic surface: 55.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01343249
ENAMINE-ZINC03272262