MMsINC Database Search


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MMsINC code: MMs01748463

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1CC)-c1ccncc1

InChI:

InChI=1/C20H22N4/c1-2-16-7-5-6-14-24(16)20-17-8-3-4-9-18(17)22-19(23-20)15-10-12-21-13-11-15/h3-4,8-13,16H,2,5-7,14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.643 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.08374	SlogP: 4.4607	Reactive groups: 0

Topological Properties
Globularity: 0.243887	Sterimol/B1: 2.45734	Sterimol/B2: 4.48635	Sterimol/B3: 7.50701
Sterimol/B4: 8.36245	Sterimol/L: 14.1244

Surface and Volume Properties
Accessible surface: 561.774	Positive charged surface: 398.039	Negative charged surface: 157.142	Volume: 326.125
Hydrophobic surface: 499.444	Hydrophilic surface: 62.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.