MMsINC Database Search


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MMsINC code: MMs01000669

Type: Neutral
Formula: C₂₆H₂₅N₃

SMILES:

[nH]1c2c(cccc2CC)c(c1)C(c1cccnc1)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C26H25N3/c1-3-17-8-5-11-20-22(15-28-25(17)20)24(19-10-7-13-27-14-19)23-16-29-26-18(4-2)9-6-12-21(23)26/h5-16,24,28-29H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.798 kcal/mol

Physical Properties
Molecular Weight: 379.507 g/mol	logS: -5.50331	SlogP: 6.34914	Reactive groups: 0

Topological Properties
Globularity: 0.197726	Sterimol/B1: 2.59168	Sterimol/B2: 3.53918	Sterimol/B3: 6.13107
Sterimol/B4: 9.05803	Sterimol/L: 16.3971

Surface and Volume Properties
Accessible surface: 663.578	Positive charged surface: 405.24	Negative charged surface: 248.167	Volume: 393.5
Hydrophobic surface: 545.967	Hydrophilic surface: 117.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.