MMsINC Database Search


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MMsINC code: MMs01636159

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.3 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.71846	SlogP: 2.9261	Reactive groups: 0

Topological Properties
Globularity: 0.059524	Sterimol/B1: 3.85817	Sterimol/B2: 4.04909	Sterimol/B3: 4.65852
Sterimol/B4: 6.78001	Sterimol/L: 18.524

Surface and Volume Properties
Accessible surface: 716.325	Positive charged surface: 473.257	Negative charged surface: 239.804	Volume: 402.625
Hydrophobic surface: 663.995	Hydrophilic surface: 52.33

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

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Parent related molecule:

MMs01636158
ENAMINE-ZINC05703670