MMsINC Database Search


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MMsINC code: MMs01167142

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)CC)CCC

InChI:

InChI=1/C25H31N3O3/c1-4-14-27(25(30)21-12-10-20(5-2)11-13-21)19-24(29)28(18-23-9-7-16-31-23)17-22-8-6-15-26(22)3/h6-13,15-16H,4-5,14,17-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1235 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.78724	SlogP: 5.15367	Reactive groups: 0

Topological Properties
Globularity: 0.233103	Sterimol/B1: 2.44855	Sterimol/B2: 4.32228	Sterimol/B3: 5.27889
Sterimol/B4: 9.3191	Sterimol/L: 15.2792

Surface and Volume Properties
Accessible surface: 696.342	Positive charged surface: 446.402	Negative charged surface: 249.94	Volume: 432.875
Hydrophobic surface: 578.311	Hydrophilic surface: 118.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.