MMsINC Database Search


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MMsINC code: MMs01805371

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n12ncc(c1N=C(C=C2N1CCCCC1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C21H26N4/c1-21(2,3)18-14-19(24-12-8-5-9-13-24)25-20(23-18)17(15-22-25)16-10-6-4-7-11-16/h4,6-7,10-11,14-15H,5,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.889 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.94909	SlogP: 4.9666	Reactive groups: 0

Topological Properties
Globularity: 0.0749983	Sterimol/B1: 3.08057	Sterimol/B2: 3.46051	Sterimol/B3: 3.74631
Sterimol/B4: 8.59902	Sterimol/L: 16.1229

Surface and Volume Properties
Accessible surface: 604.426	Positive charged surface: 430.483	Negative charged surface: 173.942	Volume: 348.625
Hydrophobic surface: 535.007	Hydrophilic surface: 69.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.