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MMsINC code: MMs00281100

Type: Neutral
Formula: C₂₆H₂₉N₃O

SMILES:

OC(CN1CCN(CC1)Cc1ccccc1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C26H29N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-13,22,30H,14-20H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.998 kcal/mol

Physical Properties
Molecular Weight: 399.538 g/mol	logS: -4.92545	SlogP: 4.506	Reactive groups: 0

Topological Properties
Globularity: 0.084745	Sterimol/B1: 3.45829	Sterimol/B2: 3.70856	Sterimol/B3: 4.6069
Sterimol/B4: 7.61353	Sterimol/L: 18.1637

Surface and Volume Properties
Accessible surface: 700.744	Positive charged surface: 456.182	Negative charged surface: 234.467	Volume: 412.25
Hydrophobic surface: 666.743	Hydrophilic surface: 34.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00281101
ASINEX-ZINC02914484