MMsINC Database Search


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MMsINC code: MMs01197218

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccccc1C)C(CC)C

InChI:

InChI=1/C25H31N3O3/c1-5-20(3)28(25(30)23-13-7-6-10-19(23)2)18-24(29)27(17-22-12-9-15-31-22)16-21-11-8-14-26(21)4/h6-15,20H,5,16-18H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.214 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.59923	SlogP: 5.28822	Reactive groups: 0

Topological Properties
Globularity: 0.340383	Sterimol/B1: 4.94061	Sterimol/B2: 5.41209	Sterimol/B3: 6.05058
Sterimol/B4: 8.37161	Sterimol/L: 14.6499

Surface and Volume Properties
Accessible surface: 652.69	Positive charged surface: 409.389	Negative charged surface: 243.301	Volume: 430.25
Hydrophobic surface: 563.817	Hydrophilic surface: 88.873

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

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.