MMsINC Database Search


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MMsINC code: MMs03029725

Type: Ionized
Formula: C₂₄H₂₈NO+

SMILES:

O(CC[NH2+]C(Cc1ccccc1)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C24H27NO/c1-20(18-21-10-4-2-5-11-21)25-16-17-26-24-15-9-8-14-23(24)19-22-12-6-3-7-13-22/h2-15,20,25H,16-19H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2595 kcal/mol

Physical Properties
Molecular Weight: 346.494 g/mol	logS: -5.13732	SlogP: 3.85074	Reactive groups: 0

Topological Properties
Globularity: 0.118886	Sterimol/B1: 3.06631	Sterimol/B2: 3.28655	Sterimol/B3: 4.24884
Sterimol/B4: 9.17779	Sterimol/L: 14.734

Surface and Volume Properties
Accessible surface: 635.647	Positive charged surface: 414.315	Negative charged surface: 221.332	Volume: 383.75
Hydrophobic surface: 612.662	Hydrophilic surface: 22.985

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:

MMs03029724
PUBCHEM-ZINC03635831