MMsINC Database Search


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

MMsINC code: MMs01692428

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccccc1CC)CC(C)C

InChI:

InChI=1/C21H23N3O2/c1-4-15-9-5-8-12-18(15)22-20(25)19-16-10-6-7-11-17(16)21(26)24(23-19)13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.113 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.48833	SlogP: 3.70357	Reactive groups: 0

Topological Properties
Globularity: 0.0619083	Sterimol/B1: 2.97899	Sterimol/B2: 3.13114	Sterimol/B3: 3.93979
Sterimol/B4: 9.94601	Sterimol/L: 15.0033

Surface and Volume Properties
Accessible surface: 622.455	Positive charged surface: 389.949	Negative charged surface: 232.506	Volume: 350
Hydrophobic surface: 510.313	Hydrophilic surface: 112.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.