MMsINC Database Search


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MMsINC code: MMs01059837

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C23H27N3O/c1-15-5-6-16(2)22(13-15)25-9-11-26(12-10-25)23(27)19-7-8-21-20(14-19)17(3)18(4)24-21/h5-8,13-14,24H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.048 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.69376	SlogP: 4.36398	Reactive groups: 0

Topological Properties
Globularity: 0.128692	Sterimol/B1: 2.27555	Sterimol/B2: 3.76308	Sterimol/B3: 6.21551
Sterimol/B4: 7.33193	Sterimol/L: 17.6301

Surface and Volume Properties
Accessible surface: 651.895	Positive charged surface: 427.024	Negative charged surface: 219.986	Volume: 372.25
Hydrophobic surface: 577.818	Hydrophilic surface: 74.077

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.