MMsINC Database Search


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MMsINC code: MMs00239706

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccccc1Nc1ncccc1C(=O)N1CCCCC1

InChI:

InChI=1/C18H21N3O2/c1-23-16-10-4-3-9-15(16)20-17-14(8-7-11-19-17)18(22)21-12-5-2-6-13-21/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)=98.5155 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.90299	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0808948	Sterimol/B1: 2.27453	Sterimol/B2: 3.65949	Sterimol/B3: 4.1486
Sterimol/B4: 9.66563	Sterimol/L: 14.7357

Surface and Volume Properties
Accessible surface: 562.313	Positive charged surface: 421.558	Negative charged surface: 140.755	Volume: 307.25
Hydrophobic surface: 518.074	Hydrophilic surface: 44.239

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

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Ions/Tautomers related molecules: no related molecules available.