MMsINC Database Search


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MMsINC code: MMs01126833

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(N(C(=O)CC(C)C)CC)C

InChI:

InChI=1/C25H31N3O2/c1-7-27(23(29)14-16(2)3)19(6)24-26-21-11-9-8-10-20(21)25(30)28(24)22-13-12-17(4)15-18(22)5/h8-13,15-16,19H,7,14H2,1-6H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.81 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -6.50428	SlogP: 5.27694	Reactive groups: 0

Topological Properties
Globularity: 0.229498	Sterimol/B1: 2.49709	Sterimol/B2: 3.2193	Sterimol/B3: 6.04754
Sterimol/B4: 11.1782	Sterimol/L: 15.623

Surface and Volume Properties
Accessible surface: 671.093	Positive charged surface: 424.298	Negative charged surface: 246.795	Volume: 417.5
Hydrophobic surface: 567.745	Hydrophilic surface: 103.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.