MMsINC Database Search


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MMsINC code: MMs00669308

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C27H25N3O/c1-20-25(27(31)30-18-16-29(17-19-30)22-12-6-3-7-13-22)23-14-8-9-15-24(23)28-26(20)21-10-4-2-5-11-21/h2-15H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.859 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -6.4398	SlogP: 5.17262	Reactive groups: 0

Topological Properties
Globularity: 0.107018	Sterimol/B1: 3.36279	Sterimol/B2: 3.59531	Sterimol/B3: 6.05087
Sterimol/B4: 8.53583	Sterimol/L: 19.0189

Surface and Volume Properties
Accessible surface: 676.018	Positive charged surface: 397.561	Negative charged surface: 273.928	Volume: 406.75
Hydrophobic surface: 623.688	Hydrophilic surface: 52.33

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: 0

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Ions/Tautomers related molecules: no related molecules available.