MMsINC Database Search


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MMsINC code: MMs01035761

Type: Neutral
Formula: C₁₈H₂₂N₆O

SMILES:

O=C(NCc1ccccc1)CCC=1C(=Nc2n(nc(n2)CN)C=1C)C

InChI:

InChI=1/C18H22N6O/c1-12-15(13(2)24-18(21-12)22-16(10-19)23-24)8-9-17(25)20-11-14-6-4-3-5-7-14/h3-7H,8-11,19H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9272 kcal/mol

Physical Properties
Molecular Weight: 338.415 g/mol	logS: -2.88034	SlogP: 2.7032	Reactive groups: 0

Topological Properties
Globularity: 0.0711922	Sterimol/B1: 2.31795	Sterimol/B2: 2.86114	Sterimol/B3: 5.44671
Sterimol/B4: 7.87545	Sterimol/L: 18.9678

Surface and Volume Properties
Accessible surface: 640.226	Positive charged surface: 414.845	Negative charged surface: 225.381	Volume: 333
Hydrophobic surface: 436.7	Hydrophilic surface: 203.526

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.