MMsINC Database Search


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MMsINC code: MMs01991088

Type: Ionized
Formula: C₂₅H₂₇N₂O₂+

SMILES:

O(c1ccc(cc1)C([NH+]1CCN(CC1)c1ccc(cc1)C=O)C)c1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-20(22-9-13-25(14-10-22)29-24-5-3-2-4-6-24)26-15-17-27(18-16-26)23-11-7-21(19-28)8-12-23/h2-14,19-20H,15-18H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.868 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.21856	SlogP: 3.853	Reactive groups: 1

Topological Properties
Globularity: 0.0402663	Sterimol/B1: 1.99755	Sterimol/B2: 2.43333	Sterimol/B3: 5.00616
Sterimol/B4: 8.27667	Sterimol/L: 21.9358

Surface and Volume Properties
Accessible surface: 702.243	Positive charged surface: 463.338	Negative charged surface: 238.905	Volume: 402.5
Hydrophobic surface: 599.05	Hydrophilic surface: 103.193

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01991087
IFLAB-ZINC02458162