MMsINC Database Search


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MMsINC code: MMs01133670

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1C)C

InChI:

InChI=1/C26H25N3O/c1-19-13-14-20(2)24(17-19)29-25(18-23(28-29)22-11-7-4-8-12-22)26(30)27-16-15-21-9-5-3-6-10-21/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.524 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.69678	SlogP: 5.12861	Reactive groups: 0

Topological Properties
Globularity: 0.0740305	Sterimol/B1: 2.40025	Sterimol/B2: 3.07348	Sterimol/B3: 6.52618
Sterimol/B4: 7.57494	Sterimol/L: 20.1673

Surface and Volume Properties
Accessible surface: 685.183	Positive charged surface: 378.175	Negative charged surface: 307.008	Volume: 405.125
Hydrophobic surface: 637.11	Hydrophilic surface: 48.073

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.