MMsINC Database Search


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MMsINC code: MMs00897377

Type: Neutral
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C1N(CCCC(=O)N2CCN(CC2)c2ncccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C21H23N5O3/c27-19(25-14-12-24(13-15-25)18-8-3-4-10-22-18)9-5-11-26-20(28)16-6-1-2-7-17(16)23-21(26)29/h1-4,6-8,10H,5,9,11-15H2,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9109 kcal/mol

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -2.90589	SlogP: 2.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0456103	Sterimol/B1: 2.46972	Sterimol/B2: 3.69068	Sterimol/B3: 4.25807
Sterimol/B4: 6.82521	Sterimol/L: 21.4512

Surface and Volume Properties
Accessible surface: 665.366	Positive charged surface: 459.771	Negative charged surface: 205.595	Volume: 369.25
Hydrophobic surface: 521.979	Hydrophilic surface: 143.387

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.