MMsINC Database Search


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MMsINC code: MMs02842701

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

OC(C(=O)NNC(Cc1ccccc1)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-18(17-19-11-5-2-6-12-19)24-25-22(26)23(27,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,18,24,27H,17H2,1H3,(H,25,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.974 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.95024	SlogP: 3.48597	Reactive groups: 0

Topological Properties
Globularity: 0.182453	Sterimol/B1: 2.26958	Sterimol/B2: 4.32658	Sterimol/B3: 5.16614
Sterimol/B4: 9.54227	Sterimol/L: 15.9866

Surface and Volume Properties
Accessible surface: 617	Positive charged surface: 351.05	Negative charged surface: 265.95	Volume: 364.875
Hydrophobic surface: 538.196	Hydrophilic surface: 78.804

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.