MMsINC Database Search


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MMsINC code: MMs01863678

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

o1c2c(ncnc2NCCCCCC)c2cc3CCCCc3nc12

InChI:

InChI=1/C19H24N4O/c1-2-3-4-7-10-20-18-17-16(21-12-22-18)14-11-13-8-5-6-9-15(13)23-19(14)24-17/h11-12H,2-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3684 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -6.32608	SlogP: 4.64194	Reactive groups: 0

Topological Properties
Globularity: 0.0112877	Sterimol/B1: 2.9435	Sterimol/B2: 2.9637	Sterimol/B3: 2.99007
Sterimol/B4: 7.50788	Sterimol/L: 21.4916

Surface and Volume Properties
Accessible surface: 623.164	Positive charged surface: 489.54	Negative charged surface: 128.225	Volume: 329.375
Hydrophobic surface: 471.37	Hydrophilic surface: 151.794

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.