MMsINC Database Search


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MMsINC code: MMs00999602

Type: Neutral
Formula: C₂₆H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1cc(C)c(cc1)C)-c1ccc(cc1)CCCC

InChI:

InChI=1/C26H27N3/c1-4-5-8-20-12-14-21(15-13-20)25-28-24-10-7-6-9-23(24)26(29-25)27-22-16-11-18(2)19(3)17-22/h6-7,9-17H,4-5,8H2,1-3H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6529 kcal/mol

Physical Properties
Molecular Weight: 381.523 g/mol	logS: -9.71908	SlogP: 6.99981	Reactive groups: 0

Topological Properties
Globularity: 0.0477932	Sterimol/B1: 2.04651	Sterimol/B2: 4.93067	Sterimol/B3: 6.07856
Sterimol/B4: 9.07971	Sterimol/L: 17.3069

Surface and Volume Properties
Accessible surface: 704.865	Positive charged surface: 433.965	Negative charged surface: 260.519	Volume: 403.5
Hydrophobic surface: 640.153	Hydrophilic surface: 64.712

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.