MMsINC Database Search


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MMsINC code: MMs00909829

Type: Neutral
Formula: C₂₅H₃₅N

SMILES:

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

InChI:

InChI=1/C25H35N/c1-3-5-6-8-21-11-18-25(26-19-21)24-16-14-23(15-17-24)22-12-9-20(7-4-2)10-13-22/h11,14-20,22H,3-10,12-13H2,1-2H3/t20-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2436 kcal/mol

Physical Properties
Molecular Weight: 349.562 g/mol	logS: -9.23691	SlogP: 7.55517	Reactive groups: 0

Topological Properties
Globularity: 0.026499	Sterimol/B1: 2.66502	Sterimol/B2: 3.0042	Sterimol/B3: 4.31671
Sterimol/B4: 5.26941	Sterimol/L: 24.3502

Surface and Volume Properties
Accessible surface: 718.945	Positive charged surface: 523.544	Negative charged surface: 190.223	Volume: 399.5
Hydrophobic surface: 660.456	Hydrophilic surface: 58.489

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.