MMsINC Database Search


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MMsINC code: MMs00939474

Type: Neutral
Formula: C₂₇H₃₇N

SMILES:

n1cc(ccc1-c1ccc(cc1)C12CCC(CC1)(CC2)CCCCC)CCC

InChI:

InChI=1/C27H37N/c1-3-5-6-14-26-15-18-27(19-16-26,20-17-26)24-11-9-23(10-12-24)25-13-8-22(7-4-2)21-28-25/h8-13,21H,3-7,14-20H2,1-2H3/t26-,27-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.721 kcal/mol

Physical Properties
Molecular Weight: 375.6 g/mol	logS: -10.1653	SlogP: 7.87337	Reactive groups: 0

Topological Properties
Globularity: 0.0227109	Sterimol/B1: 2.46777	Sterimol/B2: 3.5723	Sterimol/B3: 3.76798
Sterimol/B4: 5.82105	Sterimol/L: 24.3367

Surface and Volume Properties
Accessible surface: 723.832	Positive charged surface: 521.532	Negative charged surface: 196.048	Volume: 419.875
Hydrophobic surface: 661.896	Hydrophilic surface: 61.936

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: 0

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Ions/Tautomers related molecules: no related molecules available.