MMsINC Database Search


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MMsINC code: MMs03295449

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

N=1N(CNCc2ccccc2)C(CC=1c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23N3/c1-4-10-19(11-5-1)17-24-18-26-23(21-14-8-3-9-15-21)16-22(25-26)20-12-6-2-7-13-20/h1-15,23-24H,16-18H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7229 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -4.59643	SlogP: 4.9469	Reactive groups: 0

Topological Properties
Globularity: 0.108303	Sterimol/B1: 2.99845	Sterimol/B2: 4.6769	Sterimol/B3: 6.0694
Sterimol/B4: 8.0333	Sterimol/L: 15.428

Surface and Volume Properties
Accessible surface: 650.219	Positive charged surface: 385.766	Negative charged surface: 264.452	Volume: 361.875
Hydrophobic surface: 616.766	Hydrophilic surface: 33.453

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.