MMsINC Database Search


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MMsINC code: MMs00615583

Type: Neutral
Formula: C₂₃H₂₅N₃

SMILES:

n1c(cc(nc1N1CCC(CC1)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3/c1-17-8-10-20(11-9-17)22-16-21(19-6-4-3-5-7-19)24-23(25-22)26-14-12-18(2)13-15-26/h3-11,16,18H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1768 kcal/mol

Physical Properties
Molecular Weight: 343.474 g/mol	logS: -7.35054	SlogP: 5.35532	Reactive groups: 0

Topological Properties
Globularity: 0.0236748	Sterimol/B1: 2.49947	Sterimol/B2: 3.10799	Sterimol/B3: 3.16171
Sterimol/B4: 11.7285	Sterimol/L: 16.9449

Surface and Volume Properties
Accessible surface: 640.656	Positive charged surface: 399.296	Negative charged surface: 230.74	Volume: 361.75
Hydrophobic surface: 582.013	Hydrophilic surface: 58.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.