MMsINC Database Search


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MMsINC code: MMs00623846

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1cc(NC(=O)C(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.547 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.24751	SlogP: 3.87407	Reactive groups: 0

Topological Properties
Globularity: 0.0637779	Sterimol/B1: 3.26502	Sterimol/B2: 3.71636	Sterimol/B3: 4.99815
Sterimol/B4: 5.48191	Sterimol/L: 16.9313

Surface and Volume Properties
Accessible surface: 578.614	Positive charged surface: 369.482	Negative charged surface: 209.131	Volume: 322.125
Hydrophobic surface: 483.998	Hydrophilic surface: 94.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.