MMsINC Database Search


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MMsINC code: MMs00545971

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCCCC2)cc1NC(C)c1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-15(16-8-4-2-5-9-16)20-18-14-17(10-11-19(18)22(23)24)21-12-6-3-7-13-21/h2,4-5,8-11,14-15,20H,3,6-7,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.401 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.74824	SlogP: 4.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0656552	Sterimol/B1: 1.969	Sterimol/B2: 4.47433	Sterimol/B3: 5.32125
Sterimol/B4: 6.73989	Sterimol/L: 16.2325

Surface and Volume Properties
Accessible surface: 584.961	Positive charged surface: 351.863	Negative charged surface: 233.098	Volume: 322.375
Hydrophobic surface: 480.267	Hydrophilic surface: 104.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.