MMsINC Database Search


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MMsINC code: MMs03788720

Type: Ionized
Formula: C₂₄H₃₃N₂O+

SMILES:

O(C)c1cc(NC2CC[NH+](CC2)C2CCC(CC2)c2ccccc2)ccc1

InChI:

InChI=1/C24H32N2O/c1-27-24-9-5-8-22(18-24)25-21-14-16-26(17-15-21)23-12-10-20(11-13-23)19-6-3-2-4-7-19/h2-9,18,20-21,23,25H,10-17H2,1H3/p+1/t20-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7788 kcal/mol

Physical Properties
Molecular Weight: 365.541 g/mol	logS: -4.6309	SlogP: 3.8808	Reactive groups: 0

Topological Properties
Globularity: 0.0327121	Sterimol/B1: 3.24163	Sterimol/B2: 3.99163	Sterimol/B3: 4.10113
Sterimol/B4: 4.43013	Sterimol/L: 23.4247

Surface and Volume Properties
Accessible surface: 683.47	Positive charged surface: 510.332	Negative charged surface: 173.138	Volume: 399.75
Hydrophobic surface: 645.618	Hydrophilic surface: 37.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03788719
PUBCHEM-ZINC06545232