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MMsINC code: MMs01201323

Type: Ionized
Formula: C₂₆H₃₄N₅O+

SMILES:

O=C(N1CC[NH+](CC1)CC)CCN(Cc1ccccc1)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C26H33N5O/c1-3-24-27-23-13-9-8-12-22(23)26(28-24)31(20-21-10-6-5-7-11-21)15-14-25(32)30-18-16-29(4-2)17-19-30/h5-13H,3-4,14-20H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8547 kcal/mol

Physical Properties
Molecular Weight: 432.592 g/mol	logS: -4.6331	SlogP: 2.60227	Reactive groups: 0

Topological Properties
Globularity: 0.194815	Sterimol/B1: 2.46901	Sterimol/B2: 3.03472	Sterimol/B3: 9.36161
Sterimol/B4: 9.85599	Sterimol/L: 17.9253

Surface and Volume Properties
Accessible surface: 779.809	Positive charged surface: 553.191	Negative charged surface: 222.994	Volume: 453.75
Hydrophobic surface: 652.109	Hydrophilic surface: 127.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01201322
COMGENEX-ZINC06765797