MMsINC Database Search


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

MMsINC code: MMs03328522

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2cc(ccc2n1)C)C(C)(C)C

InChI:

InChI=1/C18H25N3O/c1-12-5-6-14-15(11-12)20-16(19-14)13-7-9-21(10-8-13)17(22)18(2,3)4/h5-6,11,13H,7-10H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4476 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.25154	SlogP: 3.62342	Reactive groups: 0

Topological Properties
Globularity: 0.0802344	Sterimol/B1: 2.33151	Sterimol/B2: 3.63938	Sterimol/B3: 4.18772
Sterimol/B4: 5.4657	Sterimol/L: 17.1468

Surface and Volume Properties
Accessible surface: 560.884	Positive charged surface: 378.149	Negative charged surface: 182.735	Volume: 309.25
Hydrophobic surface: 447.62	Hydrophilic surface: 113.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.