MMsINC Database Search


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MMsINC code: MMs00267612

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)NCCO)C

InChI:

InChI=1/C17H21N5O3/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-9-11-23)10-8-12-6-4-3-5-7-12/h3-7,23H,8-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.21162 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.71336	SlogP: 1.43817	Reactive groups: 0

Topological Properties
Globularity: 0.0336431	Sterimol/B1: 2.55737	Sterimol/B2: 3.10134	Sterimol/B3: 6.51564
Sterimol/B4: 6.67772	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 606.225	Positive charged surface: 453.802	Negative charged surface: 152.423	Volume: 324.625
Hydrophobic surface: 463.438	Hydrophilic surface: 142.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.