MMsINC Database Search


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MMsINC code: MMs02379557

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O1CCCCC1n1ncc2c1ncnc2NCc1ccc(cc1)C

InChI:

InChI=1/C18H21N5O/c1-13-5-7-14(8-6-13)10-19-17-15-11-22-23(18(15)21-12-20-17)16-4-2-3-9-24-16/h5-8,11-12,16H,2-4,9-10H2,1H3,(H,19,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5021 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.35603	SlogP: 3.80782	Reactive groups: 0

Topological Properties
Globularity: 0.0445496	Sterimol/B1: 2.13383	Sterimol/B2: 3.58879	Sterimol/B3: 3.68972
Sterimol/B4: 7.10768	Sterimol/L: 19.5878

Surface and Volume Properties
Accessible surface: 614.01	Positive charged surface: 447.744	Negative charged surface: 160.264	Volume: 318.25
Hydrophobic surface: 514.057	Hydrophilic surface: 99.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.