MMsINC Database Search


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

MMsINC code: MMs00129853

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NC1CCC(CC1)C

InChI:

InChI=1/C18H23N3O2/c1-12-7-9-14(10-8-12)19-17(22)11-21-18(23)16-6-4-3-5-15(16)13(2)20-21/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)/t12-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1514 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.25175	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0705533	Sterimol/B1: 2.1571	Sterimol/B2: 3.66933	Sterimol/B3: 4.22969
Sterimol/B4: 7.34313	Sterimol/L: 17.7619

Surface and Volume Properties
Accessible surface: 585.692	Positive charged surface: 404.197	Negative charged surface: 181.494	Volume: 313.375
Hydrophobic surface: 475.658	Hydrophilic surface: 110.034

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.