MMsINC Database Search


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MMsINC code: MMs02696915

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1NCCc1ccccc1)cccc2

InChI:

InChI=1/C23H23N3/c1-18-11-13-20(14-12-18)17-26-22-10-6-5-9-21(22)25-23(26)24-16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3876 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -6.16798	SlogP: 5.31399	Reactive groups: 0

Topological Properties
Globularity: 0.0877334	Sterimol/B1: 2.19389	Sterimol/B2: 2.69439	Sterimol/B3: 5.0849
Sterimol/B4: 11.0826	Sterimol/L: 16.4454

Surface and Volume Properties
Accessible surface: 648.998	Positive charged surface: 387.554	Negative charged surface: 261.444	Volume: 358.125
Hydrophobic surface: 601.034	Hydrophilic surface: 47.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.