MMsINC Database Search


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MMsINC code: MMs02611984

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.33 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -1.69687	SlogP: 1.48149	Reactive groups: 0

Topological Properties
Globularity: 0.187583	Sterimol/B1: 2.57127	Sterimol/B2: 4.11063	Sterimol/B3: 5.15198
Sterimol/B4: 7.61882	Sterimol/L: 13.6891

Surface and Volume Properties
Accessible surface: 562.392	Positive charged surface: 433.569	Negative charged surface: 128.823	Volume: 319
Hydrophobic surface: 474.124	Hydrophilic surface: 88.268

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.