MMsINC Database Search


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MMsINC code: MMs02613870

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)C)-c1ccncc1

InChI:

InChI=1/C18H21N5O2/c1-13(24)23-7-4-16-15(12-23)18(22-8-10-25-11-9-22)21-17(20-16)14-2-5-19-6-3-14/h2-3,5-6H,4,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2704 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -2.6297	SlogP: 1.54617	Reactive groups: 0

Topological Properties
Globularity: 0.0977363	Sterimol/B1: 2.8957	Sterimol/B2: 4.32572	Sterimol/B3: 4.33313
Sterimol/B4: 8.19217	Sterimol/L: 15.368

Surface and Volume Properties
Accessible surface: 577.398	Positive charged surface: 443.402	Negative charged surface: 128.589	Volume: 322
Hydrophobic surface: 479.195	Hydrophilic surface: 98.203

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.