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NCID-ZINC04366744

MMsINC code: MMs02384288

Type: Ionized
Formula: C₂₉H₄₁N₂O+

SMILES:

OC(C[NH+](CCCCCC)CCCCCC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C29H40N2O/c1-3-5-7-14-20-31(21-15-8-6-4-2)23-29(32)26-22-28(24-16-10-9-11-17-24)30-27-19-13-12-18-25(26)27/h9-13,16-19,22,29,32H,3-8,14-15,20-21,23H2,1-2H3/p+1/t29-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5876 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 433.66 g/mol	logS: -8.1624	SlogP: 6.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0398452	Sterimol/B1: 2.34608	Sterimol/B2: 3.15065	Sterimol/B3: 3.88524
Sterimol/B4: 13.608	Sterimol/L: 19.3738

Surface and Volume Properties
Accessible surface: 855.984	Positive charged surface: 607.341	Negative charged surface: 239.547	Volume: 487.25
Hydrophobic surface: 749.27	Hydrophilic surface: 106.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02384287
NCID-ZINC04366744