MMsINC Database Search


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MMsINC code: MMs01058215

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3n4CCCCCc4nc23)cc1

InChI:

InChI=1/C21H26N6O/c1-28-17-8-6-16(7-9-17)25-11-13-26(14-12-25)20-19-21(23-15-22-20)27-10-4-2-3-5-18(27)24-19/h6-9,15H,2-5,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.531 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -4.14659	SlogP: 3.15427	Reactive groups: 0

Topological Properties
Globularity: 0.036901	Sterimol/B1: 2.58966	Sterimol/B2: 3.39268	Sterimol/B3: 4.59648
Sterimol/B4: 7.2149	Sterimol/L: 20.1197

Surface and Volume Properties
Accessible surface: 647.435	Positive charged surface: 528.617	Negative charged surface: 118.818	Volume: 368.875
Hydrophobic surface: 546.154	Hydrophilic surface: 101.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.