MMsINC Database Search


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MMsINC code: MMs01814698

Type: Neutral
Formula: C₁₉H₂₃N₅O₂

SMILES:

O(CCn1c2nc3c(nc2c(C(=O)NC2CCCC2)c1N)cccc3)C

InChI:

InChI=1/C19H23N5O2/c1-26-11-10-24-17(20)15(19(25)21-12-6-2-3-7-12)16-18(24)23-14-9-5-4-8-13(14)22-16/h4-5,8-9,12H,2-3,6-7,10-11,20H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7543 kcal/mol

Physical Properties
Molecular Weight: 353.426 g/mol	logS: -3.82324	SlogP: 2.7519	Reactive groups: 0

Topological Properties
Globularity: 0.101604	Sterimol/B1: 2.12985	Sterimol/B2: 2.30301	Sterimol/B3: 5.76514
Sterimol/B4: 11.5239	Sterimol/L: 15.3352

Surface and Volume Properties
Accessible surface: 649.001	Positive charged surface: 468.524	Negative charged surface: 180.477	Volume: 341.625
Hydrophobic surface: 521.823	Hydrophilic surface: 127.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.