MMsINC Database Search


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MMsINC code: MMs01137233

Type: Neutral
Formula: C₂₅H₃₈N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CCCC)CN(CC(C)C)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C25H38N4O2/c1-6-8-16-28(18-23-10-9-15-27(23)5)24(30)19-29(17-20(3)4)25(31)26-22-13-11-21(7-2)12-14-22/h9-15,20H,6-8,16-19H2,1-5H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2633 kcal/mol

Physical Properties
Molecular Weight: 426.605 g/mol	logS: -4.41092	SlogP: 5.53187	Reactive groups: 0

Topological Properties
Globularity: 0.134321	Sterimol/B1: 2.01353	Sterimol/B2: 3.39322	Sterimol/B3: 6.2457
Sterimol/B4: 10.9346	Sterimol/L: 19.9241

Surface and Volume Properties
Accessible surface: 779.119	Positive charged surface: 543.011	Negative charged surface: 236.108	Volume: 456.875
Hydrophobic surface: 629.959	Hydrophilic surface: 149.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.