MMsINC Database Search


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MMsINC code: MMs00777884

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccc(cc1)CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H26N2O/c1-2-19-10-12-20(13-11-19)18-25-14-16-26(17-15-25)24(27)23-9-5-7-21-6-3-4-8-22(21)23/h3-13H,2,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2525 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -6.08228	SlogP: 3.20947	Reactive groups: 0

Topological Properties
Globularity: 0.11583	Sterimol/B1: 3.37614	Sterimol/B2: 4.98462	Sterimol/B3: 5.1374
Sterimol/B4: 6.80481	Sterimol/L: 17.5337

Surface and Volume Properties
Accessible surface: 659.61	Positive charged surface: 434.225	Negative charged surface: 217.709	Volume: 381.5
Hydrophobic surface: 590.388	Hydrophilic surface: 69.222

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:

MMs00777883
CHEMBRIDGE-ZINC04700748