MMsINC Database Search


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MMsINC code: MMs02208902

Type: Neutral
Formula: C₂₈H₃₉N

SMILES:

n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CC)C1CCC(CC1)CCC

InChI:

InChI=1/C28H39N/c1-3-5-22-8-12-25(13-9-22)27-18-19-28(29-20-27)26-16-14-24(15-17-26)23-10-6-21(4-2)7-11-23/h14-23,25H,3-13H2,1-2H3/t21-,22-,23+,25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9236 kcal/mol

Physical Properties
Molecular Weight: 389.627 g/mol	logS: -10.6805	SlogP: 8.5063	Reactive groups: 0

Topological Properties
Globularity: 0.0256934	Sterimol/B1: 3.12669	Sterimol/B2: 3.63422	Sterimol/B3: 4.27608
Sterimol/B4: 5.10968	Sterimol/L: 24.1604

Surface and Volume Properties
Accessible surface: 730.932	Positive charged surface: 534.671	Negative charged surface: 192.081	Volume: 435.375
Hydrophobic surface: 674.465	Hydrophilic surface: 56.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.