MMsINC Database Search


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MMsINC code: MMs03646182

Type: Neutral
Formula: C₂₈H₃₉N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C28H39N3O/c1-2-3-4-13-20-32-23-18-16-22(17-19-23)27-24-14-11-9-7-5-6-8-10-12-15-26(24)31-28(30)25(27)21-29/h16-19H,2-15,20H2,1H3,(H2,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.084 kcal/mol

Physical Properties
Molecular Weight: 433.64 g/mol	logS: -9.24134	SlogP: 7.38092	Reactive groups: 0

Topological Properties
Globularity: 0.0407706	Sterimol/B1: 3.28859	Sterimol/B2: 4.26282	Sterimol/B3: 4.41948
Sterimol/B4: 8.95132	Sterimol/L: 20.772

Surface and Volume Properties
Accessible surface: 766.845	Positive charged surface: 557.209	Negative charged surface: 208.329	Volume: 463.375
Hydrophobic surface: 599.786	Hydrophilic surface: 167.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.