MMsINC Database Search


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MMsINC code: MMs00063809

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1c(cc(cc1C)C)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-13-9-14(2)19(15(3)10-13)21-20(24)16-11-18(23)22(12-16)17-7-5-4-6-8-17/h4-10,16H,11-12H2,1-3H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3312 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.05951	SlogP: 3.60346	Reactive groups: 0

Topological Properties
Globularity: 0.041995	Sterimol/B1: 2.30593	Sterimol/B2: 3.65651	Sterimol/B3: 4.72818
Sterimol/B4: 5.51507	Sterimol/L: 18.4307

Surface and Volume Properties
Accessible surface: 583.025	Positive charged surface: 356.485	Negative charged surface: 226.54	Volume: 325.25
Hydrophobic surface: 524.537	Hydrophilic surface: 58.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.