MMsINC Database Search


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MMsINC code: MMs00884473

Type: Neutral
Formula: C₂₇H₂₅N₃O₂

SMILES:

O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C27H25N3O2/c1-4-18-10-12-20(13-11-18)26-22-17-30(16-19-8-6-5-7-9-19)23-15-25(32-3)24(31-2)14-21(23)27(22)29-28-26/h5-15,17H,4,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.135 kcal/mol

Physical Properties
Molecular Weight: 423.516 g/mol	logS: -7.45555	SlogP: 5.64367	Reactive groups: 0

Topological Properties
Globularity: 0.0539836	Sterimol/B1: 3.36404	Sterimol/B2: 4.28509	Sterimol/B3: 6.23666
Sterimol/B4: 6.75224	Sterimol/L: 18.7219

Surface and Volume Properties
Accessible surface: 715.929	Positive charged surface: 464.419	Negative charged surface: 251.509	Volume: 418.5
Hydrophobic surface: 605.494	Hydrophilic surface: 110.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.