MMsINC Database Search


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MMsINC code: MMs00000589

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C([NH+]1CCNCC1)c1ccccc1

InChI:

InChI=1/C24H26N2O/c1-3-7-20(8-4-1)19-27-23-13-11-22(12-14-23)24(21-9-5-2-6-10-21)26-17-15-25-16-18-26/h1-14,24-25H,15-19H2/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.869 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -4.7339	SlogP: 3.205	Reactive groups: 0

Topological Properties
Globularity: 0.0682418	Sterimol/B1: 3.94999	Sterimol/B2: 4.10551	Sterimol/B3: 5.68308
Sterimol/B4: 6.85	Sterimol/L: 18.5926

Surface and Volume Properties
Accessible surface: 675.245	Positive charged surface: 456.49	Negative charged surface: 218.756	Volume: 385.75
Hydrophobic surface: 627.205	Hydrophilic surface: 48.04

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00000588
ACDBLOCKS-ZINC02534000