MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00515531

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)N3CCN(CC3)c3ccccc3)c2C)cc1

InChI:

InChI=1/C27H27N3O2/c1-20-24-18-23(32-19-21-8-4-2-5-9-21)12-13-25(24)28-26(20)27(31)30-16-14-29(15-17-30)22-10-6-3-7-11-22/h2-13,18,28H,14-17,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.645 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -5.71718	SlogP: 5.28412	Reactive groups: 0

Topological Properties
Globularity: 0.0520224	Sterimol/B1: 2.0836	Sterimol/B2: 3.19807	Sterimol/B3: 6.82889
Sterimol/B4: 8.01104	Sterimol/L: 22.077

Surface and Volume Properties
Accessible surface: 742.562	Positive charged surface: 451.321	Negative charged surface: 286.965	Volume: 427.625
Hydrophobic surface: 664.995	Hydrophilic surface: 77.567

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.