MMsINC Database Search


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MMsINC code: MMs02416604

Type: Ionized
Formula: C₂₅H₃₂N₂O+2

SMILES:

OC(c1ccc(cc1)C[NH+](C)C)(c1ccc(cc1)C[NH+](C)C)c1ccccc1

InChI:

InChI=1/C25H30N2O/c1-26(2)18-20-10-14-23(15-11-20)25(28,22-8-6-5-7-9-22)24-16-12-21(13-17-24)19-27(3)4/h5-17,28H,18-19H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2359 kcal/mol

Physical Properties
Molecular Weight: 376.544 g/mol	logS: -4.38582	SlogP: 2.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0796435	Sterimol/B1: 2.22784	Sterimol/B2: 3.53859	Sterimol/B3: 4.66714
Sterimol/B4: 10.0195	Sterimol/L: 18.6292

Surface and Volume Properties
Accessible surface: 707.159	Positive charged surface: 558.661	Negative charged surface: 148.498	Volume: 417.625
Hydrophobic surface: 571.682	Hydrophilic surface: 135.477

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

MMs02416603
NCID-ZINC04933546