MMsINC Database Search


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MMsINC code: MMs00263504

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c28-24(20-29-23-14-8-3-9-15-23)26-16-18-27(19-17-26)25(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-15,25H,16-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.05 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.05998	SlogP: 2.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0650493	Sterimol/B1: 2.51838	Sterimol/B2: 3.56319	Sterimol/B3: 4.26516
Sterimol/B4: 8.99341	Sterimol/L: 19.099

Surface and Volume Properties
Accessible surface: 698.782	Positive charged surface: 440.241	Negative charged surface: 258.541	Volume: 403.875
Hydrophobic surface: 645.82	Hydrophilic surface: 52.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00263503
ASINEX-ZINC02080171