MMsINC Database Search


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MMsINC code: MMs00721203

Type: Ionized
Formula: C₂₈H₃₀N₂O+2

SMILES:

Oc1ccc2c(cccc2)c1C[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C28H28N2O/c31-27-16-15-22-9-7-8-14-25(22)26(27)21-29-17-19-30(20-18-29)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,28,31H,17-21H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.622 kcal/mol

Physical Properties
Molecular Weight: 410.561 g/mol	logS: -6.30601	SlogP: 2.9803	Reactive groups: 0

Topological Properties
Globularity: 0.121024	Sterimol/B1: 2.47815	Sterimol/B2: 3.83555	Sterimol/B3: 5.71597
Sterimol/B4: 9.26171	Sterimol/L: 18.3065

Surface and Volume Properties
Accessible surface: 712.195	Positive charged surface: 455.914	Negative charged surface: 246.977	Volume: 432
Hydrophobic surface: 659.344	Hydrophilic surface: 52.851

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:

MMs00721202
CHEMBRIDGE-ZINC02826334