MMsINC Database Search


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MMsINC code: MMs00070706

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.048 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.89947	SlogP: 2.11762	Reactive groups: 0

Topological Properties
Globularity: 0.0361635	Sterimol/B1: 2.97031	Sterimol/B2: 3.31162	Sterimol/B3: 4.08818
Sterimol/B4: 6.25543	Sterimol/L: 18.9944

Surface and Volume Properties
Accessible surface: 590.344	Positive charged surface: 404.786	Negative charged surface: 185.558	Volume: 311.375
Hydrophobic surface: 524.406	Hydrophilic surface: 65.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.