MMsINC Database Search


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MMsINC code: MMs01749867

Type: Neutral
Formula: C₁₇H₂₅N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C17H25N5O2/c1-11-9-21(12-7-5-4-6-8-12)16-18-14-13(22(16)10-11)15(23)20(3)17(24)19(14)2/h11-12H,4-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0297 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -3.241	SlogP: 2.5801	Reactive groups: 0

Topological Properties
Globularity: 0.115311	Sterimol/B1: 2.13653	Sterimol/B2: 3.58273	Sterimol/B3: 4.28182
Sterimol/B4: 10.0161	Sterimol/L: 13.4403

Surface and Volume Properties
Accessible surface: 548.414	Positive charged surface: 441.744	Negative charged surface: 106.67	Volume: 317.375
Hydrophobic surface: 436.221	Hydrophilic surface: 112.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.