MMsINC Database Search


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MMsINC code: MMs00618302

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(N1N=C(CC1c1ccc(N(C)C)cc1)c1ccccc1)C

InChI:

InChI=1/C19H21N3O/c1-14(23)22-19(16-9-11-17(12-10-16)21(2)3)13-18(20-22)15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.458 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.69649	SlogP: 3.5457	Reactive groups: 0

Topological Properties
Globularity: 0.123062	Sterimol/B1: 2.40793	Sterimol/B2: 3.61352	Sterimol/B3: 4.76729
Sterimol/B4: 9.09203	Sterimol/L: 16.191

Surface and Volume Properties
Accessible surface: 579.56	Positive charged surface: 394.023	Negative charged surface: 185.537	Volume: 316.125
Hydrophobic surface: 540.627	Hydrophilic surface: 38.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.