MMsINC Database Search


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MMsINC code: MMs02344575

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N(CC(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2)C)C

InChI:

InChI=1/C23H25N3O/c1-14-22(17-9-5-7-11-20(17)24-14)19(13-26(4)16(3)27)23-15(2)25-21-12-8-6-10-18(21)23/h5-12,19,24-25H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.397 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.34289	SlogP: 4.87624	Reactive groups: 0

Topological Properties
Globularity: 0.28413	Sterimol/B1: 2.16997	Sterimol/B2: 4.70706	Sterimol/B3: 6.88852
Sterimol/B4: 7.39253	Sterimol/L: 14.25

Surface and Volume Properties
Accessible surface: 580.905	Positive charged surface: 368.848	Negative charged surface: 208.166	Volume: 357.875
Hydrophobic surface: 511.614	Hydrophilic surface: 69.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.