MMsINC Database Search


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MMsINC code: MMs01743935

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(c2c(cc(cc2)C)C1CCNC(=O)C)Cc1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14-8-9-19-18(12-14)17(10-11-21-15(2)23)20(24)22(19)13-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4791 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.16293	SlogP: 3.41802	Reactive groups: 0

Topological Properties
Globularity: 0.156894	Sterimol/B1: 2.19336	Sterimol/B2: 2.87816	Sterimol/B3: 5.1187
Sterimol/B4: 11.0944	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 597.752	Positive charged surface: 374.067	Negative charged surface: 223.685	Volume: 328.375
Hydrophobic surface: 507.393	Hydrophilic surface: 90.359

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.