MMsINC Database Search


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MMsINC code: MMs01309996

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)CNCc1ccccc1

InChI:

InChI=1/C19H22N6O/c1-13-9-14(2)22-19(21-13)25-17(10-15(3)24-25)23-18(26)12-20-11-16-7-5-4-6-8-16/h4-10,20H,11-12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.086 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -4.03175	SlogP: 2.58226	Reactive groups: 0

Topological Properties
Globularity: 0.0300906	Sterimol/B1: 2.22066	Sterimol/B2: 3.59353	Sterimol/B3: 3.64864
Sterimol/B4: 10.4027	Sterimol/L: 19.6536

Surface and Volume Properties
Accessible surface: 665.242	Positive charged surface: 423.217	Negative charged surface: 242.025	Volume: 346.625
Hydrophobic surface: 574.313	Hydrophilic surface: 90.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.