MMsINC Database Search


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MMsINC code: MMs00975661

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1cc(C)c(cc1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C28H27N3O/c1-6-32-23-11-12-26-24(15-23)28-25(16-29-26)27(21-9-7-17(2)19(4)13-21)30-31(28)22-10-8-18(3)20(5)14-22/h7-16H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.344 kcal/mol

Physical Properties
Molecular Weight: 421.544 g/mol	logS: -8.64246	SlogP: 6.87308	Reactive groups: 0

Topological Properties
Globularity: 0.0347596	Sterimol/B1: 3.2681	Sterimol/B2: 3.91796	Sterimol/B3: 4.61265
Sterimol/B4: 8.86962	Sterimol/L: 19.3779

Surface and Volume Properties
Accessible surface: 734.898	Positive charged surface: 459.823	Negative charged surface: 265.518	Volume: 431.625
Hydrophobic surface: 669.905	Hydrophilic surface: 64.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.