MMsINC Database Search


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MMsINC code: MMs01662790

Type: Neutral
Formula: C₂₅H₃₃N₃O

SMILES:

O=C(N\N=C(/C)\c1ccc(cc1)C1CCCCC1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C25H33N3O/c1-4-28(5-2)24-17-15-23(16-18-24)25(29)27-26-19(3)20-11-13-22(14-12-20)21-9-7-6-8-10-21/h11-18,21H,4-10H2,1-3H3,(H,27,29)/b26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.943 kcal/mol

Physical Properties
Molecular Weight: 391.559 g/mol	logS: -7.37412	SlogP: 5.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0194305	Sterimol/B1: 2.49095	Sterimol/B2: 2.70228	Sterimol/B3: 4.55382
Sterimol/B4: 6.49022	Sterimol/L: 23.1573

Surface and Volume Properties
Accessible surface: 748.131	Positive charged surface: 499.625	Negative charged surface: 248.506	Volume: 420.125
Hydrophobic surface: 628.794	Hydrophilic surface: 119.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.