MMsINC Database Search


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MMsINC code: MMs00486072

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N(C(C)C1CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O/c1-15-8-12-19(13-9-15)21-20(23)22(16(2)18-10-11-18)14-17-6-4-3-5-7-17/h3-9,12-13,16,18H,10-11,14H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4484 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.51994	SlogP: 5.09402	Reactive groups: 0

Topological Properties
Globularity: 0.0875018	Sterimol/B1: 3.47091	Sterimol/B2: 4.0111	Sterimol/B3: 4.48165
Sterimol/B4: 7.58372	Sterimol/L: 15.5666

Surface and Volume Properties
Accessible surface: 581.646	Positive charged surface: 349.996	Negative charged surface: 231.65	Volume: 328.75
Hydrophobic surface: 500.366	Hydrophilic surface: 81.28

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.