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MMsINC code: MMs01147463

Type: Ionized
Formula: C₂₅H₃₁N₂O₃+

SMILES:

O(C(=O)c1ccccc1C[NH+](Cc1n(ccc1)Cc1ccccc1)CCCOC)C

InChI:

InChI=1/C25H30N2O3/c1-29-17-9-15-26(19-22-12-6-7-14-24(22)25(28)30-2)20-23-13-8-16-27(23)18-21-10-4-3-5-11-21/h3-8,10-14,16H,9,15,17-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.575 kcal/mol

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -3.98403	SlogP: 3.7438	Reactive groups: 0

Topological Properties
Globularity: 0.231162	Sterimol/B1: 1.969	Sterimol/B2: 4.29716	Sterimol/B3: 5.25422
Sterimol/B4: 12.3881	Sterimol/L: 16.5249

Surface and Volume Properties
Accessible surface: 698.362	Positive charged surface: 505.274	Negative charged surface: 193.088	Volume: 429.375
Hydrophobic surface: 664.507	Hydrophilic surface: 33.855

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: 1

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Parent related molecule:

MMs01147462
COMGENEX-ZINC04572130