MMsINC Database Search


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MMsINC code: MMs00095328

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

n1n(Cc2cc(C)c(cc2C)Cn2nc(cc2C)C)c(cc1C)C

InChI:

InChI=1/C20H26N4/c1-13-7-20(12-24-18(6)10-16(4)22-24)14(2)8-19(13)11-23-17(5)9-15(3)21-23/h7-10H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0621 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -3.78218	SlogP: 4.55952	Reactive groups: 0

Topological Properties
Globularity: 0.308062	Sterimol/B1: 2.32845	Sterimol/B2: 2.52787	Sterimol/B3: 6.77783
Sterimol/B4: 7.05496	Sterimol/L: 14.4345

Surface and Volume Properties
Accessible surface: 614.601	Positive charged surface: 404.597	Negative charged surface: 210.004	Volume: 343.625
Hydrophobic surface: 570.005	Hydrophilic surface: 44.596

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.