MMsINC Database Search


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MMsINC code: MMs02798496

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncc(cc1)C(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.439 kcal/mol

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

Topological Properties
Globularity: 0.0233589	Sterimol/B1: 1.969	Sterimol/B2: 2.80378	Sterimol/B3: 3.39675
Sterimol/B4: 8.53374	Sterimol/L: 17.1884

Surface and Volume Properties
Accessible surface: 584.567	Positive charged surface: 421.776	Negative charged surface: 162.791	Volume: 308.625
Hydrophobic surface: 493.571	Hydrophilic surface: 90.996

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.