MMsINC Database Search


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MMsINC code: MMs02963699

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ncccc1)CCc1ccccc1

InChI:

InChI=1/C19H21N3O2/c23-18-12-16(19(24)21-13-17-8-4-5-10-20-17)14-22(18)11-9-15-6-2-1-3-7-15/h1-8,10,16H,9,11-14H2,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9138 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.10898	SlogP: 2.05537	Reactive groups: 0

Topological Properties
Globularity: 0.0293623	Sterimol/B1: 3.31925	Sterimol/B2: 3.58655	Sterimol/B3: 3.69914
Sterimol/B4: 4.7145	Sterimol/L: 20.6375

Surface and Volume Properties
Accessible surface: 622.499	Positive charged surface: 404.337	Negative charged surface: 218.162	Volume: 323.625
Hydrophobic surface: 524.014	Hydrophilic surface: 98.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.