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MMsINC code: MMs02738140

Type: Ionized
Formula: C₂₅H₃₁N₃O₂+2

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C25H29N3O2/c1-29-24-8-7-23(17-25(24)30-20-22-5-3-2-4-6-22)19-28-15-13-27(14-16-28)18-21-9-11-26-12-10-21/h2-12,17H,13-16,18-20H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.071 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -3.6327	SlogP: 1.952	Reactive groups: 0

Topological Properties
Globularity: 0.108554	Sterimol/B1: 2.33829	Sterimol/B2: 2.43145	Sterimol/B3: 6.33026
Sterimol/B4: 9.58061	Sterimol/L: 17.2292

Surface and Volume Properties
Accessible surface: 757.494	Positive charged surface: 579.807	Negative charged surface: 177.687	Volume: 426.75
Hydrophobic surface: 684.004	Hydrophilic surface: 73.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs02738139
PUBCHEM-ZINC00783118