MMsINC Database Search


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MMsINC code: MMs02032992

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

o1cccc1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H23N3O4/c1-3-23(4-2)19(25)14-24-13-17(16-9-5-6-10-18(16)24)20(26)21(27)22-12-15-8-7-11-28-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.321 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.28674	SlogP: 3.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0582483	Sterimol/B1: 2.20412	Sterimol/B2: 2.43576	Sterimol/B3: 5.61948
Sterimol/B4: 10.3982	Sterimol/L: 19.2643

Surface and Volume Properties
Accessible surface: 674.862	Positive charged surface: 395.448	Negative charged surface: 273.702	Volume: 370.625
Hydrophobic surface: 504.208	Hydrophilic surface: 170.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.