MMsINC Database Search


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MMsINC code: MMs02296578

Type: Ionized
Formula: C₂₆H₂₇N₂O₃+

SMILES:

O1CC[NH+](CC1)CCn1cc(c2c1cccc2)C(=O)c1c2c(cc(OC)cc2)ccc1

InChI:

InChI=1/C26H26N2O3/c1-30-20-9-10-21-19(17-20)5-4-7-23(21)26(29)24-18-28(25-8-3-2-6-22(24)25)12-11-27-13-15-31-16-14-27/h2-10,17-18H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.011 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -5.73484	SlogP: 3.2156	Reactive groups: 0

Topological Properties
Globularity: 0.189867	Sterimol/B1: 2.0875	Sterimol/B2: 2.93828	Sterimol/B3: 8.38332
Sterimol/B4: 10.7188	Sterimol/L: 16.091

Surface and Volume Properties
Accessible surface: 719.697	Positive charged surface: 495.624	Negative charged surface: 210.591	Volume: 417.75
Hydrophobic surface: 642.31	Hydrophilic surface: 77.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02296577
NCID-ZINC01658768