MMsINC Database Search


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MMsINC code: MMs01210804

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C20H26N2O/c1-6-13-22-16(5)18(7-2)14(3)19(22)20(23)21-15(4)17-11-9-8-10-12-17/h6,8-12,15H,1,7,13H2,2-5H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6976 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.76205	SlogP: 4.70621	Reactive groups: 0

Topological Properties
Globularity: 0.172774	Sterimol/B1: 2.71696	Sterimol/B2: 3.1295	Sterimol/B3: 5.87298
Sterimol/B4: 8.46076	Sterimol/L: 14.7693

Surface and Volume Properties
Accessible surface: 601.745	Positive charged surface: 374.309	Negative charged surface: 227.436	Volume: 338.375
Hydrophobic surface: 478.754	Hydrophilic surface: 122.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.