MMsINC Database Search


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MMsINC code: MMs03275816

Type: Neutral
Formula: C₂₄H₃₁N₃

SMILES:

n1nn(c2c1cccc2)C(\C=C\c1ccc(cc1)C)(CCCC)CCCC

InChI:

InChI=1/C24H31N3/c1-4-6-17-24(18-7-5-2,19-16-21-14-12-20(3)13-15-21)27-23-11-9-8-10-22(23)25-26-27/h8-16,19H,4-7,17-18H2,1-3H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.945 kcal/mol

Physical Properties
Molecular Weight: 361.533 g/mol	logS: -6.91715	SlogP: 6.84032	Reactive groups: 0

Topological Properties
Globularity: 0.140304	Sterimol/B1: 2.41136	Sterimol/B2: 3.45368	Sterimol/B3: 5.25333
Sterimol/B4: 12.099	Sterimol/L: 17.318

Surface and Volume Properties
Accessible surface: 686.55	Positive charged surface: 422.546	Negative charged surface: 264.004	Volume: 393.25
Hydrophobic surface: 595.346	Hydrophilic surface: 91.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.