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MMsINC code: MMs01309933

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)CN(Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.277 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -4.48991	SlogP: 3.31456	Reactive groups: 0

Topological Properties
Globularity: 0.0447458	Sterimol/B1: 2.10154	Sterimol/B2: 3.05241	Sterimol/B3: 5.3442
Sterimol/B4: 9.32195	Sterimol/L: 19.1847

Surface and Volume Properties
Accessible surface: 691.138	Positive charged surface: 448.861	Negative charged surface: 242.277	Volume: 381
Hydrophobic surface: 606.153	Hydrophilic surface: 84.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01309934
ENAMINE-ZINC03215883