MMsINC Database Search


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MMsINC code: MMs00984398

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NC(Cc1ccccc1)CC)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C23H26N2O/c1-2-21(17-19-11-5-3-6-12-19)24-23(26)22(25-15-9-10-16-25)18-20-13-7-4-8-14-20/h3-16,21-22H,2,17-18H2,1H3,(H,24,26)/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6861 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -4.0824	SlogP: 4.50484	Reactive groups: 0

Topological Properties
Globularity: 0.102203	Sterimol/B1: 2.53874	Sterimol/B2: 3.14049	Sterimol/B3: 4.14566
Sterimol/B4: 9.61518	Sterimol/L: 15.0578

Surface and Volume Properties
Accessible surface: 593.913	Positive charged surface: 380.463	Negative charged surface: 213.45	Volume: 368
Hydrophobic surface: 553.27	Hydrophilic surface: 40.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.