MMsINC Database Search


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MMsINC code: MMs00268833

Type: Neutral
Formula: C₁₄H₂₁N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCOC

InChI:

InChI=1/C14H21N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(6-7-22-3)13(15-11)18-4-8-23-9-5-18/h4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0593 kcal/mol

Physical Properties
Molecular Weight: 323.353 g/mol	logS: -1.6516	SlogP: 0.2743	Reactive groups: 0

Topological Properties
Globularity: 0.120675	Sterimol/B1: 2.05396	Sterimol/B2: 2.5756	Sterimol/B3: 4.56934
Sterimol/B4: 10.4503	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 558.511	Positive charged surface: 489.925	Negative charged surface: 68.5855	Volume: 296
Hydrophobic surface: 444.684	Hydrophilic surface: 113.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.