MMsINC Database Search


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MMsINC code: MMs03054212

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)CCc1nc(nc2NCCCCc12)N

InChI:

InChI=1/C17H22N4O/c1-22-13-8-5-12(6-9-13)7-10-15-14-4-2-3-11-19-16(14)21-17(18)20-15/h5-6,8-9H,2-4,7,10-11H2,1H3,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5866 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.37319	SlogP: 2.60071	Reactive groups: 0

Topological Properties
Globularity: 0.0328355	Sterimol/B1: 2.79223	Sterimol/B2: 3.36659	Sterimol/B3: 4.43375
Sterimol/B4: 6.38258	Sterimol/L: 16.9383

Surface and Volume Properties
Accessible surface: 560.669	Positive charged surface: 421.926	Negative charged surface: 138.743	Volume: 300.875
Hydrophobic surface: 405.89	Hydrophilic surface: 154.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.