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MMsINC code: MMs00691097

Type: Ionized
Formula: C₂₅H₂₉N₂O+

SMILES:

O(c1cc(ccc1)C[NH+]1CCN(CC1)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C25H28N2O/c1-20-8-6-13-25(21(20)2)27-16-14-26(15-17-27)19-22-9-7-12-24(18-22)28-23-10-4-3-5-11-23/h3-13,18H,14-17,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.41 kcal/mol

Physical Properties
Molecular Weight: 373.52 g/mol	logS: -5.51963	SlogP: 4.26724	Reactive groups: 0

Topological Properties
Globularity: 0.0941673	Sterimol/B1: 2.43194	Sterimol/B2: 4.51979	Sterimol/B3: 5.58679
Sterimol/B4: 5.99017	Sterimol/L: 19.4007

Surface and Volume Properties
Accessible surface: 689.675	Positive charged surface: 460.178	Negative charged surface: 229.498	Volume: 401.125
Hydrophobic surface: 658.216	Hydrophilic surface: 31.459

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

MMs00691096
CHEMBRIDGE-ZINC01227268