MMsINC Database Search


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MMsINC code: MMs01703498

Type: Neutral
Formula: C₁₇H₂₂N₆O₂

SMILES:

O=C1N(Cc2nnnn2CCCC)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C17H22N6O2/c1-3-5-11-23-14(19-20-21-23)12-22-15(24)17(4-2,18-16(22)25)13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,18,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1498 kcal/mol

Physical Properties
Molecular Weight: 342.403 g/mol	logS: -2.81988	SlogP: 2.6748	Reactive groups: 0

Topological Properties
Globularity: 0.106885	Sterimol/B1: 2.90294	Sterimol/B2: 4.98318	Sterimol/B3: 5.23256
Sterimol/B4: 5.40794	Sterimol/L: 16.2306

Surface and Volume Properties
Accessible surface: 585.57	Positive charged surface: 336.987	Negative charged surface: 214.094	Volume: 324.125
Hydrophobic surface: 432.602	Hydrophilic surface: 152.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.