MMsINC Database Search


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MMsINC code: MMs00475186

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C1N(CCC(=O)NCc2ccccc2)C(=O)N2C1Cc1c(C2)cccc1

InChI:

InChI=1/C21H21N3O3/c25-19(22-13-15-6-2-1-3-7-15)10-11-23-20(26)18-12-16-8-4-5-9-17(16)14-24(18)21(23)27/h1-9,18H,10-14H2,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9635 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.70266	SlogP: 2.61477	Reactive groups: 0

Topological Properties
Globularity: 0.0720322	Sterimol/B1: 2.54994	Sterimol/B2: 3.71171	Sterimol/B3: 4.40258
Sterimol/B4: 6.79951	Sterimol/L: 18.5466

Surface and Volume Properties
Accessible surface: 640.867	Positive charged surface: 394.27	Negative charged surface: 246.597	Volume: 345.5
Hydrophobic surface: 511.022	Hydrophilic surface: 129.845

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.