MMsINC Database Search


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MMsINC code: MMs03611164

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(Cc2ccccc2)c1C)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8044 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.25338	SlogP: 5.00479	Reactive groups: 0

Topological Properties
Globularity: 0.199354	Sterimol/B1: 2.81926	Sterimol/B2: 3.89483	Sterimol/B3: 5.09759
Sterimol/B4: 9.94412	Sterimol/L: 14.6251

Surface and Volume Properties
Accessible surface: 641.375	Positive charged surface: 414.781	Negative charged surface: 226.594	Volume: 374.75
Hydrophobic surface: 509.218	Hydrophilic surface: 132.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.