MMsINC Database Search


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MMsINC code: MMs03292263

Type: Neutral
Formula: C₂₄H₃₆N₂O

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N(CCCCCC)CCCCCC)=N

InChI:

InChI=1/C24H36N2O/c1-4-6-8-12-18-26(19-13-9-7-5-2)24(25)22-16-17-23(27-3)21-15-11-10-14-20(21)22/h10-11,14-17,25H,4-9,12-13,18-19H2,1-3H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3345 kcal/mol

Physical Properties
Molecular Weight: 368.565 g/mol	logS: -7.70332	SlogP: 6.63637	Reactive groups: 0

Topological Properties
Globularity: 0.132508	Sterimol/B1: 4.76502	Sterimol/B2: 5.09499	Sterimol/B3: 5.5551
Sterimol/B4: 7.72714	Sterimol/L: 18.4171

Surface and Volume Properties
Accessible surface: 734.915	Positive charged surface: 553.982	Negative charged surface: 175.117	Volume: 412.75
Hydrophobic surface: 638.585	Hydrophilic surface: 96.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.