MMsINC Database Search


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MMsINC code: MMs01455714

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C(C)c1ccc(N2CC[NH+](CC2)CC(=O)Nc2ccccc2C(C)C)cc1

InChI:

InChI=1/C23H29N3O2/c1-17(2)21-6-4-5-7-22(21)24-23(28)16-25-12-14-26(15-13-25)20-10-8-19(9-11-20)18(3)27/h4-11,17H,12-16H2,1-3H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.601 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.83424	SlogP: 2.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0335302	Sterimol/B1: 2.04524	Sterimol/B2: 3.00528	Sterimol/B3: 5.05525
Sterimol/B4: 6.7777	Sterimol/L: 22.0036

Surface and Volume Properties
Accessible surface: 704.448	Positive charged surface: 482.08	Negative charged surface: 222.367	Volume: 399.25
Hydrophobic surface: 572.896	Hydrophilic surface: 131.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01455713
ENAMINE-ZINC03458708