MMsINC Database Search


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MMsINC code: MMs03236260

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

n1cc(ccc1)C(n1nnc2c1cccc2)(CCCC)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6308 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -4.67927	SlogP: 5.2618	Reactive groups: 0

Topological Properties
Globularity: 0.259118	Sterimol/B1: 4.16086	Sterimol/B2: 5.06823	Sterimol/B3: 6.30371
Sterimol/B4: 7.21555	Sterimol/L: 15.1779

Surface and Volume Properties
Accessible surface: 599.225	Positive charged surface: 391.342	Negative charged surface: 207.883	Volume: 337.875
Hydrophobic surface: 487.883	Hydrophilic surface: 111.342

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.