MMsINC Database Search


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MMsINC code: MMs01006970

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O(C)c1ccccc1CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C18H21N5O/c1-24-14-8-5-4-7-13(14)11-19-17-16-18(21-12-20-17)23-10-6-2-3-9-15(23)22-16/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5377 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.91295	SlogP: 3.70617	Reactive groups: 0

Topological Properties
Globularity: 0.097043	Sterimol/B1: 2.43104	Sterimol/B2: 2.89097	Sterimol/B3: 6.90473
Sterimol/B4: 7.43128	Sterimol/L: 16.1053

Surface and Volume Properties
Accessible surface: 589.85	Positive charged surface: 463.598	Negative charged surface: 126.252	Volume: 316.5
Hydrophobic surface: 490.697	Hydrophilic surface: 99.153

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.