MMsINC Database Search


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MMsINC code: MMs00908874

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCC(C)C)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3725 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.55839	SlogP: 5.37114	Reactive groups: 0

Topological Properties
Globularity: 0.0243922	Sterimol/B1: 2.69667	Sterimol/B2: 3.84008	Sterimol/B3: 4.4181
Sterimol/B4: 8.365	Sterimol/L: 19.2047

Surface and Volume Properties
Accessible surface: 676.978	Positive charged surface: 434.794	Negative charged surface: 236.903	Volume: 375.375
Hydrophobic surface: 567.811	Hydrophilic surface: 109.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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.