MMsINC Database Search


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MMsINC code: MMs02619292

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C20H21N3O3/c1-3-23(20(25)14-7-9-21-10-8-14)13-16-11-15-12-17(26-4-2)5-6-18(15)22-19(16)24/h5-12H,3-4,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9243 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.50592	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0560612	Sterimol/B1: 3.06622	Sterimol/B2: 3.68601	Sterimol/B3: 3.73502
Sterimol/B4: 7.99804	Sterimol/L: 18.0986

Surface and Volume Properties
Accessible surface: 609.728	Positive charged surface: 421.503	Negative charged surface: 188.225	Volume: 338.375
Hydrophobic surface: 458.127	Hydrophilic surface: 151.601

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.