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MMsINC code: MMs01726643

Type: Ionized
Formula: C₃₀H₃₃N₂O₂+

SMILES:

O(C(=O)C1(CC[NH+](CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.573 kcal/mol

Physical Properties
Molecular Weight: 453.606 g/mol	logS: -6.25582	SlogP: 4.06618	Reactive groups: 0

Topological Properties
Globularity: 0.151179	Sterimol/B1: 2.2857	Sterimol/B2: 5.6551	Sterimol/B3: 6.35773
Sterimol/B4: 8.30727	Sterimol/L: 18.4545

Surface and Volume Properties
Accessible surface: 785.987	Positive charged surface: 487.014	Negative charged surface: 298.973	Volume: 480.125
Hydrophobic surface: 679.915	Hydrophilic surface: 106.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs01726642
FDA-ZINC03830716