MMsINC Database Search


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MMsINC code: MMs01005825

Type: Neutral
Formula: C₁₇H₂₄N₄O

SMILES:

O=C(NC1CCCC1)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C17H24N4O/c1-2-12-21-15(20-14-8-5-11-18-17(14)21)9-10-16(22)19-13-6-3-4-7-13/h5,8,11,13H,2-4,6-7,9-10,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.513 kcal/mol

Physical Properties
Molecular Weight: 300.406 g/mol	logS: -3.08375	SlogP: 3.09907	Reactive groups: 0

Topological Properties
Globularity: 0.0565658	Sterimol/B1: 2.22014	Sterimol/B2: 3.50014	Sterimol/B3: 3.63945
Sterimol/B4: 9.03123	Sterimol/L: 16.9882

Surface and Volume Properties
Accessible surface: 590.579	Positive charged surface: 441.338	Negative charged surface: 149.241	Volume: 312.125
Hydrophobic surface: 498.24	Hydrophilic surface: 92.339

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.