MMsINC Database Search


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

MMsINC code: MMs00370355

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(C(C(=O)N1CCN(CC1)c1ncccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O2/c1-15-6-8-17(9-7-15)24-16(2)19(23)22-13-11-21(12-14-22)18-5-3-4-10-20-18/h3-10,16H,11-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.172 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.22668	SlogP: 2.50612	Reactive groups: 0

Topological Properties
Globularity: 0.0343534	Sterimol/B1: 3.10424	Sterimol/B2: 3.30892	Sterimol/B3: 4.2077
Sterimol/B4: 5.88022	Sterimol/L: 19.4309

Surface and Volume Properties
Accessible surface: 599.9	Positive charged surface: 407.584	Negative charged surface: 192.316	Volume: 327.125
Hydrophobic surface: 523.439	Hydrophilic surface: 76.461

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.