MMsINC Database Search


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MMsINC code: MMs00438777

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

Oc1ccccc1C1NC(N=C(C1)c1ccccc1)C(C)C

InChI:

InChI=1/C19H22N2O/c1-13(2)19-20-16(14-8-4-3-5-9-14)12-17(21-19)15-10-6-7-11-18(15)22/h3-11,13,17,19,21-22H,12H2,1-2H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0356 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.59969	SlogP: 3.9935	Reactive groups: 0

Topological Properties
Globularity: 0.0839871	Sterimol/B1: 2.78747	Sterimol/B2: 3.48857	Sterimol/B3: 3.77893
Sterimol/B4: 9.60875	Sterimol/L: 14.8347

Surface and Volume Properties
Accessible surface: 552.489	Positive charged surface: 336.985	Negative charged surface: 215.504	Volume: 306.625
Hydrophobic surface: 460.551	Hydrophilic surface: 91.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.