MMsINC Database Search


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MMsINC code: MMs00735303

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c(n(c1)CCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C22H22N2O2/c1-3-11-23-14-19(17-9-4-5-10-20(17)23)18-13-21(25)24(22(18)26)16-8-6-7-15(2)12-16/h4-10,12,14,18H,3,11,13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3481 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.78979	SlogP: 4.67322	Reactive groups: 0

Topological Properties
Globularity: 0.0761138	Sterimol/B1: 2.24841	Sterimol/B2: 3.26408	Sterimol/B3: 4.6652
Sterimol/B4: 9.55031	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 629.999	Positive charged surface: 369.061	Negative charged surface: 256.643	Volume: 349.75
Hydrophobic surface: 534.749	Hydrophilic surface: 95.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.