MMsINC Database Search


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MMsINC code: MMs00902440

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccccc1C(OCC)=O)CC)C

InChI:

InChI=1/C21H21N3O4/c1-4-24-12-16(18(25)15-11-10-13(3)22-19(15)24)20(26)23-17-9-7-6-8-14(17)21(27)28-5-2/h6-12H,4-5H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3779 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.44729	SlogP: 3.11192	Reactive groups: 1

Topological Properties
Globularity: 0.0295465	Sterimol/B1: 3.12549	Sterimol/B2: 3.33409	Sterimol/B3: 3.50936
Sterimol/B4: 8.62541	Sterimol/L: 16.4816

Surface and Volume Properties
Accessible surface: 655.421	Positive charged surface: 434.303	Negative charged surface: 221.118	Volume: 358.625
Hydrophobic surface: 517.155	Hydrophilic surface: 138.266

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