MMsINC Database Search


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MMsINC code: MMs01707324

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4/c1-13-7-9-18(10-8-13)24-14(2)20(27)23(21(24)28)12-19(26)22-17-6-4-5-16(11-17)15(3)25/h4-11,14H,12H2,1-3H3,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0954 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.86219	SlogP: 2.99342	Reactive groups: 0

Topological Properties
Globularity: 0.116081	Sterimol/B1: 2.5058	Sterimol/B2: 4.01282	Sterimol/B3: 5.18061
Sterimol/B4: 7.28441	Sterimol/L: 18.3353

Surface and Volume Properties
Accessible surface: 651.962	Positive charged surface: 377.317	Negative charged surface: 274.644	Volume: 359.875
Hydrophobic surface: 488.129	Hydrophilic surface: 163.833

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.