MMsINC Database Search


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MMsINC code: MMs01025405

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1c2cccnc2N(CCCC(=O)N2CCOCC2)C(=O)C1c1ccccc1

InChI:

InChI=1/C21H23N3O4/c25-18(23-12-14-27-15-13-23)9-5-11-24-20-17(8-4-10-22-20)28-19(21(24)26)16-6-2-1-3-7-16/h1-4,6-8,10,19H,5,9,11-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.166 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -2.94297	SlogP: 2.2828	Reactive groups: 0

Topological Properties
Globularity: 0.12645	Sterimol/B1: 2.82374	Sterimol/B2: 2.86193	Sterimol/B3: 6.02653
Sterimol/B4: 8.4275	Sterimol/L: 15.4126

Surface and Volume Properties
Accessible surface: 635.016	Positive charged surface: 457.394	Negative charged surface: 177.623	Volume: 360
Hydrophobic surface: 539.902	Hydrophilic surface: 95.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.