MMsINC Database Search


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MMsINC code: MMs01466526

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)NC(C)C

InChI:

InChI=1/C20H24N2O3/c1-12(2)21-18(23)11-25-20(24)19-14-6-4-5-7-16(14)22-17-9-8-13(3)10-15(17)19/h4-7,12-13H,8-11H2,1-3H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0157 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.78617	SlogP: 3.04094	Reactive groups: 0

Topological Properties
Globularity: 0.0575087	Sterimol/B1: 2.27121	Sterimol/B2: 3.60638	Sterimol/B3: 3.75414
Sterimol/B4: 11.1307	Sterimol/L: 16.1599

Surface and Volume Properties
Accessible surface: 629.644	Positive charged surface: 413.733	Negative charged surface: 211.104	Volume: 335.75
Hydrophobic surface: 476.388	Hydrophilic surface: 153.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.