MMsINC Database Search


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MMsINC code: MMs03236989

Type: Neutral
Formula: C₂₀H₂₇N₃

SMILES:

N(N=Nc1ccc(cc1)CCCC)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H27N3/c1-3-5-7-17-9-13-19(14-10-17)21-23-22-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0872 kcal/mol

Physical Properties
Molecular Weight: 309.457 g/mol	logS: -7.01413	SlogP: 6.48254	Reactive groups: 0

Topological Properties
Globularity: 0.0268736	Sterimol/B1: 2.12504	Sterimol/B2: 2.15992	Sterimol/B3: 4.72316
Sterimol/B4: 6.71843	Sterimol/L: 22.159

Surface and Volume Properties
Accessible surface: 672.977	Positive charged surface: 434.106	Negative charged surface: 238.871	Volume: 343
Hydrophobic surface: 602.18	Hydrophilic surface: 70.797

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

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Ions/Tautomers related molecules: no related molecules available.