MMsINC Database Search


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MMsINC code: MMs00975559

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H27N3O/c1-18-6-8-19(9-7-18)26-24-17-29-25-15-14-22(32-5)16-23(25)27(24)31(30-26)21-12-10-20(11-13-21)28(2,3)4/h6-17H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.794 kcal/mol

Physical Properties
Molecular Weight: 421.544 g/mol	logS: -8.91307	SlogP: 6.85522	Reactive groups: 0

Topological Properties
Globularity: 0.0390057	Sterimol/B1: 3.53582	Sterimol/B2: 3.65314	Sterimol/B3: 4.06533
Sterimol/B4: 8.83882	Sterimol/L: 18.6231

Surface and Volume Properties
Accessible surface: 717.225	Positive charged surface: 460.819	Negative charged surface: 247.111	Volume: 429.5
Hydrophobic surface: 628.254	Hydrophilic surface: 88.971

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.