MMsINC Database Search


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MMsINC code: MMs01034138

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

o1cccc1C(=O)N1CCC(CC1)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C26H23N3O2/c30-25(24-10-5-15-31-24)29-13-11-26(12-14-29,20-16-27-22-8-3-1-6-18(20)22)21-17-28-23-9-4-2-7-19(21)23/h1-10,15-17,27-28H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.137 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -5.65516	SlogP: 5.4645	Reactive groups: 0

Topological Properties
Globularity: 0.229784	Sterimol/B1: 2.86292	Sterimol/B2: 3.10864	Sterimol/B3: 6.1448
Sterimol/B4: 9.73236	Sterimol/L: 15.1348

Surface and Volume Properties
Accessible surface: 645.469	Positive charged surface: 371.578	Negative charged surface: 271.129	Volume: 393
Hydrophobic surface: 535.744	Hydrophilic surface: 109.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.