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MMsINC code: MMs01726925

Type: Tautomer
Formula: C₂₅H₂₉ClN₂+2

SMILES:

Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.562 kcal/mol

Physical Properties
Molecular Weight: 392.974 g/mol	logS: -5.99829	SlogP: 3.08332	Reactive groups: 0

Topological Properties
Globularity: 0.121421	Sterimol/B1: 2.18767	Sterimol/B2: 4.83276	Sterimol/B3: 6.17243
Sterimol/B4: 8.05215	Sterimol/L: 16.6369

Surface and Volume Properties
Accessible surface: 695.7	Positive charged surface: 429.942	Negative charged surface: 265.758	Volume: 412.5
Hydrophobic surface: 665.711	Hydrophilic surface: 29.989

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

MMs01726924
FDA-ZINC03831027