MMsINC Database Search


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MMsINC code: MMs01828732

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)N(Cc1ccccc1)C)C

InChI:

InChI=1/C17H21N5O3/c1-20(11-12-7-5-4-6-8-12)16-18-14-13(22(16)9-10-25-3)15(23)19-17(24)21(14)2/h4-8H,9-11H2,1-3H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3835 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -3.23401	SlogP: 1.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0798439	Sterimol/B1: 2.07178	Sterimol/B2: 2.56587	Sterimol/B3: 4.92018
Sterimol/B4: 10.2571	Sterimol/L: 16.0203

Surface and Volume Properties
Accessible surface: 589.876	Positive charged surface: 436.027	Negative charged surface: 153.849	Volume: 322.625
Hydrophobic surface: 447.026	Hydrophilic surface: 142.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.