MMsINC Database Search


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MMsINC code: MMs03073824

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(c1ncccc1C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O2/c1-14-5-7-16(8-6-14)19(18-15(2)4-3-11-21-18)22-12-9-17(10-13-22)20(23)24/h3-8,11,17,19H,9-10,12-13H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0591 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -2.8581	SlogP: 3.67994	Reactive groups: 0

Topological Properties
Globularity: 0.200451	Sterimol/B1: 2.3236	Sterimol/B2: 4.29304	Sterimol/B3: 4.43191
Sterimol/B4: 9.61252	Sterimol/L: 15.0477

Surface and Volume Properties
Accessible surface: 578.448	Positive charged surface: 390.127	Negative charged surface: 188.321	Volume: 330.75
Hydrophobic surface: 486.951	Hydrophilic surface: 91.497

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.