MMsINC Database Search


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MMsINC code: MMs01778135

Type: Ionized
Formula: C₂₄H₂₈NO+

SMILES:

O(C)c1ccc(cc1)C(Cc1ccccc1)CC[NH2+]Cc1ccccc1

InChI:

InChI=1/C24H27NO/c1-26-24-14-12-22(13-15-24)23(18-20-8-4-2-5-9-20)16-17-25-19-21-10-6-3-7-11-21/h2-15,23,25H,16-19H2,1H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2149 kcal/mol

Physical Properties
Molecular Weight: 346.494 g/mol	logS: -5.19989	SlogP: 4.44157	Reactive groups: 0

Topological Properties
Globularity: 0.0643736	Sterimol/B1: 2.32032	Sterimol/B2: 3.68527	Sterimol/B3: 4.06812
Sterimol/B4: 11.0626	Sterimol/L: 18.434

Surface and Volume Properties
Accessible surface: 679.504	Positive charged surface: 468.8	Negative charged surface: 210.705	Volume: 386.375
Hydrophobic surface: 641.276	Hydrophilic surface: 38.228

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

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Parent related molecule:

MMs01778134
IBS-ZINC01831926