MMsINC Database Search


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MMsINC code: MMs01131797

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C1NC(=O)N(C2=C1C(=O)N(C2)Cc1ccccc1)C

InChI:

InChI=1/C21H21N3O3/c1-23-17-13-24(12-14-7-4-3-5-8-14)20(25)18(17)19(22-21(23)26)15-9-6-10-16(11-15)27-2/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3343 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.02974	SlogP: 3.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0958489	Sterimol/B1: 2.35812	Sterimol/B2: 3.79059	Sterimol/B3: 3.84517
Sterimol/B4: 9.8768	Sterimol/L: 16.169

Surface and Volume Properties
Accessible surface: 614.201	Positive charged surface: 422.213	Negative charged surface: 191.988	Volume: 348
Hydrophobic surface: 508.249	Hydrophilic surface: 105.952

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.