MMsINC Database Search


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

MMsINC code: MMs02523394

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncccc1C(=O)N1CCCC1

InChI:

InChI=1/C18H21N3O2/c1-2-23-16-10-4-3-9-15(16)20-17-14(8-7-11-19-17)18(22)21-12-5-6-13-21/h3-4,7-11H,2,5-6,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5803 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.02843	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0763049	Sterimol/B1: 2.14916	Sterimol/B2: 2.61274	Sterimol/B3: 4.59863
Sterimol/B4: 9.62941	Sterimol/L: 14.601

Surface and Volume Properties
Accessible surface: 581.977	Positive charged surface: 425.514	Negative charged surface: 156.463	Volume: 309
Hydrophobic surface: 516.731	Hydrophilic surface: 65.246

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.