MMsINC Database Search


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MMsINC code: MMs03278087

Type: Neutral
Formula: C₂₅H₂₇N₃

SMILES:

n1nn(c2c1cccc2)C(CCc1ccccc1)(CCCC)c1ccccc1

InChI:

InChI=1/C25H27N3/c1-2-3-19-25(22-14-8-5-9-15-22,20-18-21-12-6-4-7-13-21)28-24-17-11-10-16-23(24)26-27-28/h4-17H,2-3,18-20H2,1H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.333 kcal/mol

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -6.40913	SlogP: 6.30937	Reactive groups: 0

Topological Properties
Globularity: 0.225963	Sterimol/B1: 2.24595	Sterimol/B2: 4.1108	Sterimol/B3: 5.83371
Sterimol/B4: 11.2286	Sterimol/L: 16.4974

Surface and Volume Properties
Accessible surface: 647.704	Positive charged surface: 369.231	Negative charged surface: 278.473	Volume: 390.25
Hydrophobic surface: 578.262	Hydrophilic surface: 69.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.