MMsINC Database Search


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MMsINC code: MMs02648901

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

OC(c1ccc(N(C)C)cc1)c1nccn1Cc1ccccc1

InChI:

InChI=1/C19H21N3O/c1-21(2)17-10-8-16(9-11-17)18(23)19-20-12-13-22(19)14-15-6-4-3-5-7-15/h3-13,18,23H,14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8534 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -2.94916	SlogP: 3.441	Reactive groups: 0

Topological Properties
Globularity: 0.0957159	Sterimol/B1: 2.54106	Sterimol/B2: 2.7251	Sterimol/B3: 5.37878
Sterimol/B4: 7.25708	Sterimol/L: 16.7988

Surface and Volume Properties
Accessible surface: 570.202	Positive charged surface: 393.417	Negative charged surface: 176.786	Volume: 316.625
Hydrophobic surface: 499.575	Hydrophilic surface: 70.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.