MMsINC Database Search


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MMsINC code: MMs02619511

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)CC)C(=O)Nc2cc1

InChI:

InChI=1/C20H21N3O3/c1-3-23(20(25)18-7-5-6-10-21-18)13-15-11-14-12-16(26-4-2)8-9-17(14)22-19(15)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)=92.9401 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.65884	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.0591646	Sterimol/B1: 3.24365	Sterimol/B2: 3.68546	Sterimol/B3: 3.71434
Sterimol/B4: 7.79635	Sterimol/L: 17.7413

Surface and Volume Properties
Accessible surface: 609.823	Positive charged surface: 406.413	Negative charged surface: 203.41	Volume: 339
Hydrophobic surface: 469.276	Hydrophilic surface: 140.547

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.