MMsINC Database Search


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MMsINC code: MMs02731807

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O(C(=O)C(C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2)C)CC

InChI:

InChI=1/C24H26N2O2/c1-5-28-24(27)14(2)21(22-15(3)25-19-12-8-6-10-17(19)22)23-16(4)26-20-13-9-7-11-18(20)23/h6-14,21,25-26H,5H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.757 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -5.08802	SlogP: 5.59714	Reactive groups: 0

Topological Properties
Globularity: 0.22136	Sterimol/B1: 1.99895	Sterimol/B2: 4.0398	Sterimol/B3: 4.77642
Sterimol/B4: 10.5713	Sterimol/L: 14.2885

Surface and Volume Properties
Accessible surface: 629.822	Positive charged surface: 414.163	Negative charged surface: 214.631	Volume: 375.625
Hydrophobic surface: 528.19	Hydrophilic surface: 101.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.