MMsINC Database Search


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MMsINC code: MMs01876496

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccncc3)CCC)C(=O)Nc2cc1

InChI:

InChI=1/C20H21N3O3/c1-3-10-23(20(25)14-6-8-21-9-7-14)13-16-11-15-12-17(26-2)4-5-18(15)22-19(16)24/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.461 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.38048	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0666308	Sterimol/B1: 2.34219	Sterimol/B2: 2.72083	Sterimol/B3: 4.66771
Sterimol/B4: 8.61807	Sterimol/L: 16.8865

Surface and Volume Properties
Accessible surface: 597.699	Positive charged surface: 422.446	Negative charged surface: 175.253	Volume: 336.5
Hydrophobic surface: 463.238	Hydrophilic surface: 134.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.