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PUBCHEM-ZINC05032540

MMsINC code: MMs03191103

Type: Ionized
Formula: C₂₆H₃₃N₂O+

SMILES:

O(C)c1cc(C)c(cc1C)C[NH+]1C2CCCc3c2n(CCC1)c1c3cc(cc1)C

InChI:

InChI=1/C26H32N2O/c1-17-9-10-23-22(13-17)21-7-5-8-24-26(21)28(23)12-6-11-27(24)16-20-14-19(3)25(29-4)15-18(20)2/h9-10,13-15,24H,5-8,11-12,16H2,1-4H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0797 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.563 g/mol	logS: -5.43338	SlogP: 5.06963	Reactive groups: 0

Topological Properties
Globularity: 0.125023	Sterimol/B1: 3.05053	Sterimol/B2: 3.78343	Sterimol/B3: 5.71895
Sterimol/B4: 7.42723	Sterimol/L: 18.8651

Surface and Volume Properties
Accessible surface: 688.237	Positive charged surface: 504.953	Negative charged surface: 177.18	Volume: 418.25
Hydrophobic surface: 677.45	Hydrophilic surface: 10.787

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

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Parent related molecule:

MMs03191102
PUBCHEM-ZINC05032540