MMsINC Database Search


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

MMsINC code: MMs01009352

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C)c1ccccc1C1(O)CC2N(C(C1)CC2)c1nc(ccn1)C

InChI:

InChI=1/C19H23N3O2/c1-13-9-10-20-18(21-13)22-14-7-8-15(22)12-19(23,11-14)16-5-3-4-6-17(16)24-2/h3-6,9-10,14-15,23H,7-8,11-12H2,1-2H3/t14-,15+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=401.519 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.85078	SlogP: 3.12412	Reactive groups: 0

Topological Properties
Globularity: 0.199207	Sterimol/B1: 3.82087	Sterimol/B2: 4.5389	Sterimol/B3: 4.64885
Sterimol/B4: 5.24902	Sterimol/L: 14.0874

Surface and Volume Properties
Accessible surface: 534.053	Positive charged surface: 395.278	Negative charged surface: 138.775	Volume: 310
Hydrophobic surface: 474.356	Hydrophilic surface: 59.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.