MMsINC Database Search


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MMsINC code: MMs01205288

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

o1cccc1-c1nc(N(C(C)C)CCC(=O)NC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C21H26N4O2/c1-14(2)22-19(26)11-12-25(15(3)4)21-16-8-5-6-9-17(16)23-20(24-21)18-10-7-13-27-18/h5-10,13-15H,11-12H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.947 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -5.98953	SlogP: 4.0193	Reactive groups: 0

Topological Properties
Globularity: 0.0913108	Sterimol/B1: 3.08101	Sterimol/B2: 4.01898	Sterimol/B3: 5.46757
Sterimol/B4: 8.43642	Sterimol/L: 17.9447

Surface and Volume Properties
Accessible surface: 664.436	Positive charged surface: 414.026	Negative charged surface: 246.301	Volume: 366
Hydrophobic surface: 519.045	Hydrophilic surface: 145.391

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.