MMsINC Database Search


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MMsINC code: MMs01036214

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C2(N=C1c1ccc(cc1)C)CCCCC2

InChI:

InChI=1/C25H29N3O2/c1-3-19-9-13-21(14-10-19)26-22(29)17-28-24(30)23(20-11-7-18(2)8-12-20)27-25(28)15-5-4-6-16-25/h7-14H,3-6,15-17H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.832 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -6.98657	SlogP: 4.48779	Reactive groups: 0

Topological Properties
Globularity: 0.0755451	Sterimol/B1: 3.50989	Sterimol/B2: 3.78447	Sterimol/B3: 4.79964
Sterimol/B4: 9.0087	Sterimol/L: 19.6263

Surface and Volume Properties
Accessible surface: 727.414	Positive charged surface: 476.53	Negative charged surface: 250.884	Volume: 410.5
Hydrophobic surface: 637.946	Hydrophilic surface: 89.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.