MMsINC Database Search


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MMsINC code: MMs02700842

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C

InChI:

InChI=1/C18H21N5O2/c1-3-25-18(24)23-9-7-22(8-10-23)17-16-15(19-11-20-17)14-12(2)5-4-6-13(14)21-16/h4-6,11,21H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6534 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.72516	SlogP: 2.69802	Reactive groups: 0

Topological Properties
Globularity: 0.0467548	Sterimol/B1: 2.30024	Sterimol/B2: 3.02534	Sterimol/B3: 4.9568
Sterimol/B4: 7.57037	Sterimol/L: 17.5184

Surface and Volume Properties
Accessible surface: 596.757	Positive charged surface: 439.156	Negative charged surface: 152.021	Volume: 324.5
Hydrophobic surface: 459	Hydrophilic surface: 137.757

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.