MMsINC Database Search


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MMsINC code: MMs00728249

Type: Neutral
Formula: C₂₇H₂₇N₃O₂

SMILES:

o1nc(nc1CN(C(C)C)C(=O)C(c1ccccc1)c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C27H27N3O2/c1-19(2)30(18-24-28-26(29-32-24)23-16-14-20(3)15-17-23)27(31)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,19,25H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.239 kcal/mol

Physical Properties
Molecular Weight: 425.532 g/mol	logS: -7.82404	SlogP: 5.88052	Reactive groups: 0

Topological Properties
Globularity: 0.230959	Sterimol/B1: 4.39605	Sterimol/B2: 5.1539	Sterimol/B3: 6.28055
Sterimol/B4: 6.84442	Sterimol/L: 16.6623

Surface and Volume Properties
Accessible surface: 708.11	Positive charged surface: 405.315	Negative charged surface: 302.795	Volume: 427.875
Hydrophobic surface: 622.961	Hydrophilic surface: 85.149

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: 1

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Ions/Tautomers related molecules: no related molecules available.