MMsINC Database Search


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MMsINC code: MMs00703470

Type: Ionized
Formula: C₂₇H₂₆NO+

SMILES:

O(Cc1ccccc1)c1ccccc1C[NH2+]C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H25NO/c1-4-12-22(13-5-1)21-29-26-19-11-10-18-25(26)20-28-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-19,27-28H,20-21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.489 kcal/mol

Physical Properties
Molecular Weight: 380.511 g/mol	logS: -6.45507	SlogP: 5.7469	Reactive groups: 0

Topological Properties
Globularity: 0.476658	Sterimol/B1: 2.097	Sterimol/B2: 5.88888	Sterimol/B3: 5.8922
Sterimol/B4: 9.0569	Sterimol/L: 14.2866

Surface and Volume Properties
Accessible surface: 634.961	Positive charged surface: 380.905	Negative charged surface: 254.056	Volume: 410.75
Hydrophobic surface: 616.51	Hydrophilic surface: 18.451

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00703469
CHEMBRIDGE-ZINC02177936