MMsINC Database Search


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MMsINC code: MMs01180101

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(N(Cc1ccccc1C)Cc1cc(ccc1)-c1ccccc1)c1n(cnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.339 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -6.51227	SlogP: 6.13012	Reactive groups: 0

Topological Properties
Globularity: 0.112569	Sterimol/B1: 2.11596	Sterimol/B2: 4.84527	Sterimol/B3: 6.01304
Sterimol/B4: 8.63257	Sterimol/L: 14.9649

Surface and Volume Properties
Accessible surface: 652.708	Positive charged surface: 390.185	Negative charged surface: 252.519	Volume: 404.75
Hydrophobic surface: 606.052	Hydrophilic surface: 46.656

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.