MMsINC Database Search


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MMsINC code: MMs01802911

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)c3ccccc3)c2cc1

InChI:

InChI=1/C21H21N5O/c1-27-16-7-8-17-18(13-16)24-20-19(17)22-14-23-21(20)26-11-9-25(10-12-26)15-5-3-2-4-6-15/h2-8,13-14,24H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.984 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.55276	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.026214	Sterimol/B1: 2.43112	Sterimol/B2: 2.98006	Sterimol/B3: 3.54147
Sterimol/B4: 8.53447	Sterimol/L: 19.1304

Surface and Volume Properties
Accessible surface: 619.234	Positive charged surface: 438.278	Negative charged surface: 174.978	Volume: 345.375
Hydrophobic surface: 509.743	Hydrophilic surface: 109.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.