MMsINC Database Search


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MMsINC code: MMs00285124

Type: Neutral
Formula: C₂₇H₃₉N

SMILES:

n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CCCCC)CCCCC

InChI:

InChI=1/C27H39N/c1-3-5-7-9-22-11-14-24(15-12-22)25-16-18-26(19-17-25)27-20-13-23(21-28-27)10-8-6-4-2/h13,16-22,24H,3-12,14-15H2,1-2H3/t22-,24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2523 kcal/mol

Physical Properties
Molecular Weight: 377.616 g/mol	logS: -10.2674	SlogP: 8.33537	Reactive groups: 0

Topological Properties
Globularity: 0.0217399	Sterimol/B1: 2.65544	Sterimol/B2: 3.16601	Sterimol/B3: 4.27025
Sterimol/B4: 6.25798	Sterimol/L: 26.4218

Surface and Volume Properties
Accessible surface: 776.247	Positive charged surface: 578.709	Negative charged surface: 192.359	Volume: 435
Hydrophobic surface: 716.928	Hydrophilic surface: 59.319

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.