MMsINC Database Search


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MMsINC code: MMs00378898

Type: Neutral
Formula: C₂₁H₂₇N₅O

SMILES:

O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)NCC

InChI:

InChI=1/C21H27N5O/c1-4-6-12-19-24-18-13-17(25-21(27)22-5-2)15(3)23-20(18)26(19)14-16-10-8-7-9-11-16/h7-11,13H,4-6,12,14H2,1-3H3,(H2,22,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8862 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -5.35382	SlogP: 4.53839	Reactive groups: 0

Topological Properties
Globularity: 0.058207	Sterimol/B1: 2.29227	Sterimol/B2: 3.24059	Sterimol/B3: 4.50237
Sterimol/B4: 10.9761	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 680.746	Positive charged surface: 477.163	Negative charged surface: 203.582	Volume: 376.25
Hydrophobic surface: 544.355	Hydrophilic surface: 136.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.