MMsINC Database Search


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MMsINC code: MMs00962043

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(C(Nc2ccc(cc2)C)c2c1cccc2)c1nccc(c1)C

InChI:

InChI=1/C21H19N3O/c1-14-7-9-16(10-8-14)23-20-17-5-3-4-6-18(17)21(25)24(20)19-13-15(2)11-12-22-19/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5889 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.84377	SlogP: 4.56504	Reactive groups: 0

Topological Properties
Globularity: 0.0852168	Sterimol/B1: 2.57028	Sterimol/B2: 3.29032	Sterimol/B3: 4.31339
Sterimol/B4: 9.48476	Sterimol/L: 14.8437

Surface and Volume Properties
Accessible surface: 566.38	Positive charged surface: 348.719	Negative charged surface: 217.66	Volume: 327.875
Hydrophobic surface: 501.498	Hydrophilic surface: 64.882

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.