MMsINC Database Search


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MMsINC code: MMs02010695

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(C(=O)NCc1cc2cc(n(c2cc1)C)C)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14-11-17-12-16(9-10-19(17)22(14)3)13-21-20(23)15(2)24-18-7-5-4-6-8-18/h4-12,15H,13H2,1-3H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7379 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.20024	SlogP: 4.19602	Reactive groups: 0

Topological Properties
Globularity: 0.0669438	Sterimol/B1: 2.49824	Sterimol/B2: 3.88183	Sterimol/B3: 4.35495
Sterimol/B4: 5.83244	Sterimol/L: 19.4673

Surface and Volume Properties
Accessible surface: 623.421	Positive charged surface: 386.183	Negative charged surface: 232.492	Volume: 329.125
Hydrophobic surface: 544.538	Hydrophilic surface: 78.883

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.