MMsINC Database Search


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

MMsINC code: MMs03118181

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CCCC)Cc1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-2-3-9-18(23)22-11-10-16-15(13-22)19(24)21-17(20-16)12-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.277 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.14127	SlogP: 2.43397	Reactive groups: 0

Topological Properties
Globularity: 0.0771997	Sterimol/B1: 2.92904	Sterimol/B2: 3.95324	Sterimol/B3: 5.5021
Sterimol/B4: 5.61743	Sterimol/L: 17.7793

Surface and Volume Properties
Accessible surface: 605.707	Positive charged surface: 430.765	Negative charged surface: 174.942	Volume: 325.125
Hydrophobic surface: 475.496	Hydrophilic surface: 130.211

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.