MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00271380

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)N(C)C1CCCCC1)C

InChI:

InChI=1/C23H25N3O2/c1-25(18-8-4-3-5-9-18)22(27)17-14-12-16(13-15-17)21-19-10-6-7-11-20(19)23(28)26(2)24-21/h6-7,10-15,18H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.959 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.36464	SlogP: 3.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0351052	Sterimol/B1: 2.18896	Sterimol/B2: 3.41629	Sterimol/B3: 4.01841
Sterimol/B4: 8.76908	Sterimol/L: 18.9279

Surface and Volume Properties
Accessible surface: 646.042	Positive charged surface: 448.444	Negative charged surface: 197.597	Volume: 372.25
Hydrophobic surface: 562.517	Hydrophilic surface: 83.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.