MMsINC Database Search


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MMsINC code: MMs00430372

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)Nc1ccc(cc1)CC)C(C)C

InChI:

InChI=1/C21H25N3O3/c1-5-15-6-8-16(9-7-15)22-20(25)13-24-17-10-11-23(4)18(17)12-19(24)21(26)27-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2322 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.04946	SlogP: 4.37167	Reactive groups: 0

Topological Properties
Globularity: 0.125671	Sterimol/B1: 2.15215	Sterimol/B2: 3.952	Sterimol/B3: 5.8517
Sterimol/B4: 8.38285	Sterimol/L: 17.0931

Surface and Volume Properties
Accessible surface: 665.315	Positive charged surface: 434.266	Negative charged surface: 231.049	Volume: 368.25
Hydrophobic surface: 517.086	Hydrophilic surface: 148.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.