MMsINC Database Search


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MMsINC code: MMs01132126

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCc1ccccc1)c1n(Cc2cc(ccc2)C)c(cc1C)C

InChI:

InChI=1/C23H26N2O/c1-17-8-7-11-21(14-17)16-25-19(3)15-18(2)22(25)23(26)24-13-12-20-9-5-4-6-10-20/h4-11,14-15H,12-13,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.396 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -4.56621	SlogP: 4.70053	Reactive groups: 0

Topological Properties
Globularity: 0.117953	Sterimol/B1: 2.87816	Sterimol/B2: 2.9722	Sterimol/B3: 5.20896
Sterimol/B4: 9.22132	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 617.456	Positive charged surface: 366.928	Negative charged surface: 250.528	Volume: 366.125
Hydrophobic surface: 569.579	Hydrophilic surface: 47.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.