MMsINC Database Search


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MMsINC code: MMs00690669

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C24H26N2O/c1-3-8-21(9-4-1)20-27-24-13-7-10-22(18-24)19-25-14-16-26(17-15-25)23-11-5-2-6-12-23/h1-13,18H,14-17,19-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.077 kcal/mol

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -4.92081	SlogP: 3.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0481157	Sterimol/B1: 2.59805	Sterimol/B2: 3.21653	Sterimol/B3: 3.83866
Sterimol/B4: 9.18527	Sterimol/L: 18.8594

Surface and Volume Properties
Accessible surface: 692.1	Positive charged surface: 453.411	Negative charged surface: 238.69	Volume: 385
Hydrophobic surface: 655.074	Hydrophilic surface: 37.026

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00690668
CHEMBRIDGE-ZINC01226125