MMsINC Database Search


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MMsINC code: MMs01146075

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NCC)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C19H25N5O/c1-4-20-19(25)24-12-11-16-15(13-24)18(23(3)5-2)22-17(21-16)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9631 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -4.08464	SlogP: 2.95367	Reactive groups: 0

Topological Properties
Globularity: 0.105794	Sterimol/B1: 2.19469	Sterimol/B2: 5.32519	Sterimol/B3: 5.85989
Sterimol/B4: 6.0351	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 626.023	Positive charged surface: 450.197	Negative charged surface: 169.871	Volume: 343.875
Hydrophobic surface: 521.208	Hydrophilic surface: 104.815

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.