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MMsINC code: MMs02384201

Type: Neutral
Formula: C₂₆H₂₇N₂O₃+

SMILES:

[o+]1c2c(ccc(N(CC)CC)c2)c(c2c1cc(NCC)cc2)-c1ccccc1C(O)=O

InChI:

InChI=1/C26H26N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16,27H,4-6H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.565 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -8.05242	SlogP: 6.5103	Reactive groups: 0

Topological Properties
Globularity: 0.0945518	Sterimol/B1: 2.59564	Sterimol/B2: 3.75918	Sterimol/B3: 5.72292
Sterimol/B4: 11.1227	Sterimol/L: 18.1212

Surface and Volume Properties
Accessible surface: 705.159	Positive charged surface: 474.073	Negative charged surface: 226.903	Volume: 415.25
Hydrophobic surface: 512.32	Hydrophilic surface: 192.839

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02384202
NCID-ZINC04366135