MMsINC Database Search


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MMsINC code: MMs01166980

Type: Neutral
Formula: C₂₄H₃₈N₂O₂

SMILES:

O(CCN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC(O)CCC)C

InChI:

InChI=1/C24H38N2O2/c1-6-8-23(27)19-25(15-16-28-5)18-22-9-7-14-26(22)17-20-10-12-21(13-11-20)24(2,3)4/h7,9-14,23,27H,6,8,15-19H2,1-5H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.083 kcal/mol

Physical Properties
Molecular Weight: 386.58 g/mol	logS: -4.51826	SlogP: 4.9761	Reactive groups: 0

Topological Properties
Globularity: 0.142576	Sterimol/B1: 2.13054	Sterimol/B2: 3.87803	Sterimol/B3: 5.98536
Sterimol/B4: 11.0942	Sterimol/L: 16.6375

Surface and Volume Properties
Accessible surface: 718.101	Positive charged surface: 527.759	Negative charged surface: 190.342	Volume: 426.125
Hydrophobic surface: 590.417	Hydrophilic surface: 127.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01166981
COMGENEX-ZINC04907716