MMsINC Database Search


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

MMsINC code: MMs00076916

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C18H21N3O2/c1-23-17-7-5-15(6-8-17)18(22)21-12-10-20(11-13-21)14-16-4-2-3-9-19-16/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.857 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.18481	SlogP: 2.3146	Reactive groups: 0

Topological Properties
Globularity: 0.0607907	Sterimol/B1: 2.59847	Sterimol/B2: 3.30174	Sterimol/B3: 4.58878
Sterimol/B4: 4.61122	Sterimol/L: 18.9383

Surface and Volume Properties
Accessible surface: 568.17	Positive charged surface: 423.621	Negative charged surface: 144.55	Volume: 310.125
Hydrophobic surface: 506.492	Hydrophilic surface: 61.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00076917
ASINEX-ZINC00113525