MMsINC Database Search


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MMsINC code: MMs01530826

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1Cc1ccccc1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C26H25N3O/c1-19-9-5-6-12-21(19)18-29-24-14-8-7-13-23(24)27-26(29)22-15-25(30)28(17-22)16-20-10-3-2-4-11-20/h2-14,22H,15-18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.113 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -5.54706	SlogP: 5.44192	Reactive groups: 0

Topological Properties
Globularity: 0.14728	Sterimol/B1: 4.41619	Sterimol/B2: 5.24099	Sterimol/B3: 5.35053
Sterimol/B4: 7.25807	Sterimol/L: 16.1965

Surface and Volume Properties
Accessible surface: 665.938	Positive charged surface: 393.932	Negative charged surface: 272.006	Volume: 398.875
Hydrophobic surface: 594.433	Hydrophilic surface: 71.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.