MMsINC Database Search


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MMsINC code: MMs01058210

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O(CC)c1ccc(Nc2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C18H21N5O/c1-2-24-14-9-7-13(8-10-14)21-17-16-18(20-12-19-17)23-11-5-3-4-6-15(23)22-16/h7-10,12H,2-6,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.467 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.29612	SlogP: 3.96137	Reactive groups: 0

Topological Properties
Globularity: 0.0183975	Sterimol/B1: 2.9102	Sterimol/B2: 3.06458	Sterimol/B3: 4.14927
Sterimol/B4: 4.99077	Sterimol/L: 19.6864

Surface and Volume Properties
Accessible surface: 587.78	Positive charged surface: 445.814	Negative charged surface: 141.965	Volume: 315.25
Hydrophobic surface: 468.304	Hydrophilic surface: 119.476

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.