MMsINC Database Search


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MMsINC code: MMs01667875

Type: Neutral
Formula: C₂₁H₂₁N₃O₅

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc3N=C(C)C(=O)N(c3cc2)CC)ccc1

InChI:

InChI=1/C21H21N3O5/c1-4-24-18-9-8-14(10-17(18)22-13(2)20(24)26)21(27)29-12-19(25)23-15-6-5-7-16(11-15)28-3/h5-11H,4,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.863 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -4.84857	SlogP: 2.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0162295	Sterimol/B1: 2.06495	Sterimol/B2: 2.5687	Sterimol/B3: 4.17597
Sterimol/B4: 7.84374	Sterimol/L: 22.0684

Surface and Volume Properties
Accessible surface: 689.879	Positive charged surface: 456.735	Negative charged surface: 233.144	Volume: 367.125
Hydrophobic surface: 526.954	Hydrophilic surface: 162.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.