MMsINC Database Search


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MMsINC code: MMs01154761

Type: Ionized
Formula: C₂₆H₃₃N₂O₂+

SMILES:

O(C(=O)c1cc(ccc1)C[NH+](Cc1n(ccc1)Cc1cc(ccc1)C)CC(C)C)C

InChI:

InChI=1/C26H32N2O2/c1-20(2)16-27(17-23-10-6-11-24(15-23)26(29)30-4)19-25-12-7-13-28(25)18-22-9-5-8-21(3)14-22/h5-15,20H,16-19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7285 kcal/mol

Physical Properties
Molecular Weight: 405.562 g/mol	logS: -4.84429	SlogP: 4.67172	Reactive groups: 0

Topological Properties
Globularity: 0.274377	Sterimol/B1: 2.23127	Sterimol/B2: 3.37673	Sterimol/B3: 8.0456
Sterimol/B4: 9.4038	Sterimol/L: 16.5479

Surface and Volume Properties
Accessible surface: 731.451	Positive charged surface: 505.36	Negative charged surface: 226.091	Volume: 438.25
Hydrophobic surface: 631.319	Hydrophilic surface: 100.132

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

search links for this molecule:

Parent related molecule:

MMs01154760
COMGENEX-ZINC04717097