MMsINC Database Search


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MMsINC code: MMs00611570

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC1CC1

InChI:

InChI=1/C20H22N2O3/c23-19(21-17-11-12-17)18(13-15-7-3-1-4-8-15)22-20(24)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5171 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.16215	SlogP: 3.06907	Reactive groups: 0

Topological Properties
Globularity: 0.0607095	Sterimol/B1: 2.43686	Sterimol/B2: 3.30049	Sterimol/B3: 3.64103
Sterimol/B4: 10.7015	Sterimol/L: 17.1343

Surface and Volume Properties
Accessible surface: 659.294	Positive charged surface: 384.257	Negative charged surface: 275.037	Volume: 340.125
Hydrophobic surface: 532.573	Hydrophilic surface: 126.721

Pharmacophoric Properties
Hydrogen bond donors: 2	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.