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MMsINC code: MMs00308718

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C1Nc2cc(ccc2C=C1CNC1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H27N3O/c1-17-7-8-19-14-20(23(27)25-22(19)13-17)15-24-21-9-11-26(12-10-21)16-18-5-3-2-4-6-18/h2-8,13-14,21,24H,9-12,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0371 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -4.68381	SlogP: 3.85112	Reactive groups: 0

Topological Properties
Globularity: 0.0378852	Sterimol/B1: 3.10385	Sterimol/B2: 3.73743	Sterimol/B3: 4.15599
Sterimol/B4: 5.24442	Sterimol/L: 20.4605

Surface and Volume Properties
Accessible surface: 666.98	Positive charged surface: 452.721	Negative charged surface: 214.259	Volume: 373.875
Hydrophobic surface: 579.618	Hydrophilic surface: 87.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00308719
ASINEX-ZINC04132796