MMsINC Database Search


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MMsINC code: MMs02296582

Type: Ionized
Formula: C₂₅H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)CCn1cc(c2c1cccc2)C(=O)c1c2c(cc(O)cc2)ccc1

InChI:

InChI=1/C25H24N2O3/c28-19-8-9-20-18(16-19)4-3-6-22(20)25(29)23-17-27(24-7-2-1-5-21(23)24)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.918 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -5.32251	SlogP: 2.9126	Reactive groups: 0

Topological Properties
Globularity: 0.155828	Sterimol/B1: 2.55386	Sterimol/B2: 4.90162	Sterimol/B3: 5.23349
Sterimol/B4: 10.2161	Sterimol/L: 15.2539

Surface and Volume Properties
Accessible surface: 680.757	Positive charged surface: 441.489	Negative charged surface: 228.28	Volume: 396.125
Hydrophobic surface: 565.621	Hydrophilic surface: 115.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02296581
NCID-ZINC01658770