MMsINC Database Search


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MMsINC code: MMs01640260

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)c2cc(n(C)c2C)C)C1=O)CC

InChI:

InChI=1/C21H25N3O4/c1-6-21(15-7-9-16(28-5)10-8-15)19(26)24(20(27)22-21)12-18(25)17-11-13(2)23(4)14(17)3/h7-11H,6,12H2,1-5H3,(H,22,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8481 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.44501	SlogP: 3.36124	Reactive groups: 0

Topological Properties
Globularity: 0.0616821	Sterimol/B1: 2.28098	Sterimol/B2: 3.27198	Sterimol/B3: 4.49585
Sterimol/B4: 9.9769	Sterimol/L: 17.4934

Surface and Volume Properties
Accessible surface: 656.14	Positive charged surface: 436.548	Negative charged surface: 219.593	Volume: 373.875
Hydrophobic surface: 520.851	Hydrophilic surface: 135.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.